RMG Output

Species (886)

Index

Thermo
H298 (kcal/mol), S298 (cal/mol*K), Cp (cal/mol*K)

Structure

Label

SMILES

MW
(g/mol)

37.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
18.90	37.90	5.44	5.28	5.08	5.03
Thermo library: primaryThermoLibrary

F(37)

[F]

19.00

39.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-56.43	53.16	9.02	12.02	18.22	21.43
Thermo library: CHOF_G4

CH3F(39)

34.03

40.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
35.53	53.41	8.27	9.39	11.48	12.50
Thermo library: halogens

CHF(40)

[CH]F

32.02

41.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-107.86	58.88	10.28	13.86	19.82	22.45
Thermo library: CHOF_G4

CH2F2(41)

FCF

52.02

42.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-166.46	62.01	12.15	16.44	21.66	23.58
Thermo library: CHOF_G4

CHF3(42)

FC(F)F

70.01

43.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-46.23	57.51	9.32	11.11	12.96	13.45
Thermo library: halogens

CF2(43)

F[C]F

50.01

44.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-223.07	62.51	14.55	19.15	23.74	24.76
Thermo library: CHOF_G4

CF4(44)

FC(F)(F)F

88.00

45.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-112.74	63.22	11.87	15.12	18.26	19.10
Thermo library: CHOF_G4

CF3(45)

F[C](F)F

69.01

46.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-7.67	56.26	9.56	11.66	15.22	17.05
Thermo library: CHOF_G4

CH2F(46)

[CH2]F

33.02

48.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-151.92	69.70	15.28	19.76	23.91	24.86
Thermo library: CHOF_G4

CF3O(48)

[O]C(F)(F)F

85.01

49.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-145.20	61.82	11.21	14.38	17.74	18.80
Thermo library: CHOF_G4

CF2O(49)

O=C(F)F

66.01

50.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
58.97	50.91	7.19	7.70	8.55	8.83
Thermo library: halogens

CF(50)

[C]F

31.01

51.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-43.02	59.44	9.20	10.66	12.52	13.21
Thermo library: CHOF_G4

CFO(51)

O=[C]F

47.01

52.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-64.90	63.24	14.17	20.32	30.56	35.60
Thermo library: CHOF_G4

C2H5F(52)

CCF

48.06

54.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-168.39	77.21	19.90	25.74	32.19	34.30
Thermo library: CHOF_G4

C2HF4(54)

F[CH]C(F)(F)F

101.02

55.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-118.80	69.81	16.34	21.35	27.15	29.20
Thermo library: CHOF_G4

CHFCF2(55)

FC=C(F)F

82.02

56.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-33.89	60.25	11.92	16.77	23.81	27.06
Thermo library: CHOF_G4

CH2CHF(56)

C=CF

46.04

57.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-83.51	63.23	13.93	19.18	25.57	28.14
Thermo library: CHOF_G4

CH2CF2(57)

C=C(F)F

64.03

58.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
25.50	54.77	11.91	14.56	17.39	18.65
Thermo library: CHOF_G4

C2HF(58)

C#CF

44.03

59.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-71.01	64.21	13.90	19.03	25.58	28.23
Thermo library: Fluorine

C2H2F2(59)

FC=CF

64.03

60.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
1.66	59.84	14.56	16.39	18.72	19.65
Thermo library: CHOF_G4

C2F2(60)

FC#CF

62.02

62.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-14.88	67.90	14.10	18.85	27.25	31.12
Thermo library: CHOF_G4

C2H4F(62)

[CH2]CF

47.05

63.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-18.29	65.43	14.18	18.87	27.01	31.04
Thermo library: CHOF_G4

C2H4F(63)

C[CH]F

47.05

64.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-68.49	68.73	15.89	21.38	28.90	32.12
Thermo library: CHOF_G4

C2H3F2(64)

[CH2]C(F)F

65.04

65.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-71.99	69.40	16.03	21.08	28.69	32.06
Thermo library: CHOF_G4

C2H3F2(65)

C[C](F)F

65.04

66.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-60.44	72.39	16.22	21.12	28.91	32.18
Thermo library: CHOF_G4

C2H3F2(66)

F[CH]CF

65.04

67.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-111.16	77.14	18.08	22.98	30.36	33.21
Thermo library: CHOF_G4

C2H2F3(67)

F[CH]C(F)F

83.03

68.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-111.22	74.45	18.66	23.40	30.38	33.25
Thermo library: CHOF_G4

C2H2F3(68)

FC[C](F)F

83.03

69.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-160.11	81.08	19.85	25.20	32.13	34.25
Thermo library: CHOF_G4

C2HF4(69)

F[C](F)C(F)F

101.02

70.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
25.82	61.19	11.77	15.37	20.36	22.59
Thermo library: CHOF_G4

CH2CF(70)

C=[C]F

45.04

71.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
28.03	61.38	12.02	15.71	20.55	22.66
Thermo library: CHOF_G4

C2H2F(71)

[CH]=CF

45.04

72.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-10.92	67.06	13.47	17.12	21.79	23.56
Thermo library: CHOF_G4

C2HF2(72)

F[C]=CF

63.03

73.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-18.90	66.14	13.84	17.86	22.21	23.67
Thermo library: CHOF_G4

CF2CH(73)

[CH]=C(F)F

63.03

74.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-146.47	76.64	18.39	23.17	27.99	29.43
Thermo library: CHOF_G4

CF3CO(74)

O=[C]C(F)(F)F

97.02

75.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-185.36	75.86	19.30	24.92	31.61	34.06
Thermo library: CHOF_G4

CF3CHO(75)

O=CC(F)(F)F

98.02

76.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-73.83	69.18	16.20	19.32	23.14	24.41
Thermo library: CHOF_G4

CF2CO(76)

O=C=C(F)F

78.02

77.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-244.46	80.51	21.30	27.20	33.20	35.08
Thermo library: CHOF_G4

CF3COF(77)

O=C(F)C(F)(F)F

116.01

78.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-0.00	48.41	7.50	8.21	8.89	9.13
Thermo library: primaryThermoLibrary

F2(78)

38.00

79.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-59.18	67.29	14.98	19.80	25.84	28.11
Thermo library: CHOF_G4

CH2CFO(79)

[CH2]C(=O)F

61.04

80.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-120.09	67.54	16.32	22.71	32.34	36.63
Thermo library: CHOF_G4

C2H4F2(80)

CC(F)F

66.05

82.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-58.82	61.15	10.06	12.82	16.57	18.04
Thermo library: CHOF_G4

CHF2(82)

F[CH]F

51.02

83.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-192.87	80.38	24.45	32.26	41.35	44.48
Thermo library: CHOF_G4

C3H2F4(83)

C=C(F)C(F)(F)F

114.04

84.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-100.97	72.20	20.44	26.60	32.79	34.85
Thermo library: CHOF_G4

CF3CCH(84)

C#CC(F)(F)F

94.04

85.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-130.99	81.95	24.36	30.99	37.96	40.02
Thermo library: CHOF_G4

C3HF4(85)

[CH]=C(F)C(F)(F)F

113.03

86.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-198.75	88.37	26.33	33.94	42.53	45.56
Thermo library: CHOF_G4

C3HF4O(86)

O=C[C](F)C(F)(F)F

129.03

87.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-181.00	89.49	25.45	33.22	44.11	48.24
Thermo library: CHOF_G4

C3H3F4(87)

C[C](F)C(F)(F)F

115.05

88.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-219.99	88.28	30.42	39.49	50.65	54.43
Thermo library: CHOF_G4

S(88)

CC([O])(F)C(F)(F)F

131.05

89.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-196.38	85.56	26.08	32.39	39.01	40.80
Thermo library: CHOF_G4

C3F4O(89)

O=C=C(F)C(F)(F)F

128.02

90.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
26.73	41.83	4.97	4.97	5.11	5.32
Thermo library: primaryThermoLibrary

BR(90)

[Br]

79.90

91.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
7.38	58.66	8.62	8.87	9.03	9.11
Thermo library: primaryThermoLibrary

BR2(91)

BrBr

159.81

92.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-8.57	47.49	6.97	7.04	7.73	8.29
Thermo library: primaryThermoLibrary

HBR(92)

80.91

93.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-14.71	59.16	9.13	10.24	11.66	12.39
Thermo library: CHOBr_G4

BROH(93)

OBr

96.91

94.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
31.77	55.51	7.73	8.34	8.79	8.86
Thermo library: CHOBr_G4

BRO(94)

[O]Br

95.90

95.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
17.49	65.77	13.22	17.78	24.27	27.26
Thermo library: CHOBr_G4

C2H3BR(95)

C=CBr

106.95

96.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-53.34	71.39	13.60	16.31	18.73	19.30
Thermo library: CHOFBr_G4

CF2BR(96)

F[C](F)Br

129.91

97.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-90.99	77.93	18.66	21.74	24.64	25.21
Thermo library: CHOFBr_G4

CF2BR2(97)

FC(F)(Br)Br

209.82

98.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
28.99	39.48	5.22	5.43	5.32	5.18
Thermo library: primaryThermoLibrary

CL(98)

[Cl]

35.45

99.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-0.00	53.31	8.12	8.62	8.95	9.00
Thermo library: primaryThermoLibrary

CL2(99)

[Cl][Cl]

70.90

100.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-66.38	68.43	13.04	16.03	18.66	19.25
Thermo library: CHOFCl_G4

CF2CL(100)

F[C](F)Cl

85.46

101.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-115.09	67.23	13.42	17.37	22.12	23.74
Thermo library: CHOFCl_G4

S(101)

FC(F)Cl

86.47

102.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-22.06	44.67	6.96	7.01	7.56	8.14
Thermo library: primaryThermoLibrary

HCL(102)

36.46

103.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-53.03	67.76	13.65	16.28	18.52	19.13
Thermo library: CHOCl_G4

COCL2(103)

O=C(Cl)Cl

98.91

104.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-5.41	63.10	10.54	11.60	12.85	13.33
Thermo library: CHOCl_G4

CCLO(104)

O=[C]Cl

63.46

105.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
18.28	68.52	15.39	20.30	28.22	32.13
Thermo library: CHOCl_G4

S(105)

C[CH]Cl

63.51

106.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
5.25	62.99	12.78	17.52	24.16	27.21
Thermo library: CHOCl_G4

S(106)

C=CCl

62.50

107.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
13.10	76.78	18.49	23.35	29.81	32.57
Thermo library: CHOCl_G4

S(107)

Cl[CH]CCl

97.95

108.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-0.09	69.18	15.47	20.31	26.12	28.42
Thermo library: CHOCl_G4

S(108)

ClC=CCl

96.94

109.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
10.12	77.90	17.82	22.32	29.18	32.32
Thermo library: CHOCl_G4

S(109)

C[C](Cl)Cl

97.95

110.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
0.45	68.77	15.83	20.69	26.24	28.44
Thermo library: CHOCl_G4

S(110)

C=C(Cl)Cl

96.94

111.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
54.55	79.72	18.82	21.57	24.46	25.09
Thermo library: CHOCl_G4

C2CL3(111)

Cl[C]=C(Cl)Cl

130.38

112.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
54.75	60.49	14.69	16.36	18.27	18.96
Thermo library: CHOCl_G4

C2CL2(112)

ClC#CCl

94.93

113.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-169.46	68.29	15.89	20.30	24.09	24.94
Thermo library: CHOFCl_G4

CF3CL(113)

FC(F)(F)Cl

104.46

114.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-117.94	72.09	17.36	21.32	24.47	25.12
Thermo library: CHOFCl_G4

S(114)

FC(F)(Cl)Cl

120.91

115.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
54.36	63.39	11.06	12.58	13.58	13.72
Thermo library: halogens

CCL2(115)

Cl[C]Cl

82.91

116.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-23.15	71.33	14.23	16.93	19.00	19.41
Thermo library: CHOFCl_G4

CFCL2(116)

F[C](Cl)Cl

101.91

117.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-13.42	52.03	7.63	8.27	8.76	8.85
Thermo library: CHOFCl_G4

FCL(117)

FCl

54.45

118.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-98.53	66.17	12.42	15.30	18.17	18.97
Thermo library: CHOFCl_G4

CFCLO(118)

O=C(F)Cl

82.46

119.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-17.76	56.50	8.90	10.03	11.56	12.35
Thermo library: CHOCl_G4

HOCL(119)

OCl

52.46

120.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
24.57	63.93	12.12	12.17	11.96	12.52
Thermo library: halogens

CLOO(120)

[O]OCl

67.45

121.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-19.50	55.98	9.84	13.02	18.70	21.57
Thermo library: CHOCl_G4

CH3CL(121)

CCl

50.49

122.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-22.24	64.61	12.35	15.83	20.75	22.79
Thermo library: CHOCl_G4

S(122)

ClCCl

84.93

123.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
27.28	62.52	11.09	12.69	15.71	17.31
Thermo library: CHOCl_G4

CH2CL(123)

[CH2]Cl

49.48

124.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
64.96	64.54	12.85	16.41	20.89	22.77
Thermo library: CHOCl_G4

S(124)

[CH]=CCl

61.49

127.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-326.78	109.83	40.52	50.83	60.46	62.58
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CJ2_singlet-FCs)

C4F8(127)

F[C]C(F)(F)C(F)(F)C(F)(F)F

200.03

128.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-483.73	78.71	55.56	70.66	81.80	85.32
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2)

S(128)

FC(C(C(S(=O)(=O)O)(F)F)(F)F)(C(F)(F)F)F

300.11

130.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-386.16	61.28	44.72	57.15	65.91	69.04
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2)

S(130)

FC(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F

250.10

129.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-424.35	127.26	51.35	64.27	76.38	78.81
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CJ2_singlet-FCs)

C5F10(129)

F[C]C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

250.04

135.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-198.90	55.56	38.14	48.18	55.04	57.43
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CJ2_singlet-FCs)

S(135)

F[C]C(C(S(=O)(=O)O)(F)F)(F)F

212.10

136.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-611.61	131.60	57.95	73.28	87.25	90.45
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2)

C5F12(136)

FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

288.03

137.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-100.43	37.85	28.10	35.19	39.36	41.30
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(Cs-CsCsCsCs) + group(CJ2_singlet- FCs)

S(137)

F[C]C(S(=O)(=O)O)(F)F

162.10

138.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-709.17	149.03	68.77	86.72	103.17	106.68
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2)

C6F14(138)

FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

338.04

142.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-123.26	74.65	18.41	23.40	28.40	29.62
Thermo library: CHOF_G4

C2F4(142)

F[C]C(F)(F)F

100.01

143.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-678.86	113.57	77.25	97.58	113.64	117.82
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2)

S(143)

FC(C(C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

400.12

148.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-281.82	61.87	42.96	53.35	60.58	63.11
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(Csj(Cs- CsF1sF1s)(F1s)(F1s))

S(148)

F[C](C(C(S(=O)(=O)O)(F)F)(F)F)F

231.10

150.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-184.39	44.66	31.84	39.68	44.67	46.83
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + radical(CsCsF1sF1s)

S(150)

F[C](C(S(=O)(=O)O)(F)F)F

181.09

151.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-604.83	151.00	67.01	82.90	97.85	100.73
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(Csj(Cs- CsF1sF1s)(F1s)(F1s))

C6F13(151)

F[C](F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

319.04

152.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-574.52	114.17	75.49	93.75	108.32	111.87
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(Csj(Cs- CsF1sF1s)(F1s)(F1s))

S(152)

F[C](C(C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)F

381.12

155.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-304.65	82.11	48.95	61.15	67.03	68.93
Thermo group additivity estimation: group(S4d-OdOsCs) + group(O2s-S_DeH) + missing(O2d-S4d) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(O2sJ-(S4d-OdC)) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))

S(155)

F[C](C(C(C(S(=O)[O])(F)F)(F)F)(F)F)F

264.10

158.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-338.22	82.72	53.37	65.40	73.14	74.76
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(Cs_P) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))

S(158)

F[C](C(C([C](S(=O)(=O)O)F)(F)F)(F)F)F

262.11

159.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-294.59	79.30	50.61	62.27	71.06	73.54
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFH) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + radical(CsCsCsF1s) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))

S(159)

F[C](C([C](C(S(=O)(=O)O)(F)F)F)(F)F)F

262.11

160.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-294.35	80.67	50.06	61.39	70.58	73.16
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFH) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + radical(Csj(Cs-F1sF1sCs)(Cs-F1sF1sH)(F1s)) + radical(Csj(Cs-CsF1sH)(F1s)(F1s))

S(160)

F[C]([C](C(C(S(=O)(=O)O)(F)F)(F)F)F)F

262.11

161.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-351.71	81.96	53.25	65.81	74.63	76.86
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(O2sJ-S2s) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))

S(161)

F[C](C(C(C(S(=O)(=O)[O])(F)F)(F)F)(F)F)F

280.10

162.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-83.89	7.11	20.85	25.44	26.70	27.13
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(Cs-CsCsCsCs) + radical(Cs_P)

S(162)

F[C](S(=O)(=O)O)F

131.09

163.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-213.29	99.15	32.33	38.87	44.99	46.21
Thermo library: CHOF_G4 + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s)) + radical(Csj(Cs- CsF1sF1s)(F1s)(F1s))

C3F6(163)

F[C](F)C(F)(F)[C](F)F

150.02

164.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-113.54	82.03	20.98	24.12	28.34	29.22
Thermo library: CHOF_G4 + radical(CsCsF1sF1s) + radical(CsCsF1sF1s)

C2F4(164)

F[C](F)[C](F)F

100.01

165.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-325.69	65.68	53.32	64.61	74.36	75.83
Thermo group additivity estimation: group(S6dd-OdCdOO) + group(O2s-S_DeH) + group(O2s-(Cds-Cd)(Cds-Cd)) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cds-CdsCsCs) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))

S(165)

FOS(=C(C(C([C](F)F)(F)F)(F)F)F)(=O)O

281.11

166.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-341.34	63.46	52.46	64.14	74.09	75.71
Thermo group additivity estimation: group(S6dd-OdCdOO) + group(O2s-CS6) + group(O2s-S_DeH) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFFO) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cds-CdsCsCs) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))

S(166)

F[C](C(C(OS(=C(F)F)(=O)O)(F)F)(F)F)F

281.11

167.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-294.75	70.80	50.33	62.88	71.69	74.11
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFHH) + radical(CsCCl_triplet)

S(167)

F[C]C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F

262.11

168.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
10.52	57.51	9.32	11.11	12.96	13.45
Thermo library: halogens

CF2(168)

F[C]F

50.01

169.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-282.00	-15.74	39.64	53.14	61.26	64.35
Thermo group additivity estimation: group(S6dd-OdOdCsCs) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + group(Cs-CsCsCsCs) + group(CsCsCsFF) + group(Cs-CsCsCsCs) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + ring(thiolane)

S(169)

FC1(F)S(=O)(=O)C(C(C1(F)F)(F)F)(F)F

264.10

170.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-349.86	93.40	51.96	71.69	89.61	91.71
Thermo group additivity estimation: group(S4s-CCCH) + group(O2s-CS4) + group(O2s-S_nonDeH) + group(O2s-S_nonDeH) + group(CsCsCsFF) + group(Cs-CsCsCsCs) + group(CsCsCsFF) + group(CsCFFO) + ring(Cyclohexane) + radical(O2sJ-S2s) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2)

S(170)

FC1(F)OS(O)([O])C(C(C1(F)F)(F)F)(F)F

281.11

171.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-309.73	98.40	49.02	59.29	68.34	71.74
Thermo group additivity estimation: group(S6dd-OdOdCdOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(Cds-CdsCsCs) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + radical(Csj(Cs-F1sF1sCd)(F1s)(F1s))

S(171)

F[C](C(C(=C(S(=O)(=O)O)F)F)(F)F)F

243.11

172.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-263.10	65.57	45.23	57.66	66.64	69.66
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCCFH) + longDistanceInteraction_noncyclic(Cs(F)-Cds(F)) + group(CdCsCdF) + group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) + radical(CsCdCsF1s)

S(172)

FC(=C([C](C(S(=O)(=O)O)(F)F)F)F)F

243.11

173.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-400.26	79.53	53.31	67.52	78.36	81.71
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(O2sJ-S2s)

S(173)

FC(C(C(C(S(=O)(=O)[O])(F)F)(F)F)(F)F)F

281.11

174.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-402.73	86.93	53.15	67.71	75.62	78.29
Thermo group additivity estimation: group(S4d-OdOsCs) + group(O2s-CsH) + group(O2s-S_DeH) + missing(O2d-S4d) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFFO) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(O2sJ-(S4d-OdC))

S(174)

[O]S(=O)C(C(C(C(F)(F)O)(F)F)(F)F)(F)F

281.11

175.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-399.30	79.29	52.51	66.00	76.27	79.26
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFH) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + radical(CsCsCsF1s)

S(175)

F[C](C(S(=O)(=O)O)(F)F)C(C(F)(F)F)(F)F

281.11

176.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-442.55	82.12	55.12	69.25	78.44	80.72
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + radical(Cs_P)

S(176)

F[C](C(C(C(F)(F)F)(F)F)(F)F)S(=O)(=O)O

281.11

177.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-395.67	79.02	51.82	65.24	75.94	79.19
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFH) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + radical(Csj(Cs-F1sF1sCs)(Cs-F1sF1sF1s)(F1s))

S(177)

F[C](C(C(S(=O)(=O)O)(F)F)(F)F)C(F)(F)F

281.11

178.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-374.89	107.19	39.62	50.40	60.37	63.17
Thermo library: CHOF_G4

C4F8(178)

FC(F)=C(F)C(F)(F)C(F)(F)F

200.03

179.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-320.04	115.49	41.41	51.10	60.48	62.52
Thermo library: CHOF_G4 + radical(Csj(Cs-F1sF1sCs)(Cs-F1sF1sF1s)(F1s)) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))

C4F8(179)

F[C](F)C(F)(F)[C](F)C(F)(F)F

200.03

180.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-320.49	119.62	41.15	49.04	59.53	61.31
Thermo library: CHOF_G4 + radical(Csj(Cs-F1sF1sCs)(Cs-F1sF1sH)(F1s)) + radical(Csj(Cs-CsF1sH)(F1s)(F1s))

C4F8(180)

F[C](F)[C](F)C(F)(F)C(F)(F)F

200.03

181.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-326.69	108.77	41.78	51.55	60.84	62.67
Thermo library: CHOF_G4 + radical(CsCCl_triplet)

C4F8(181)

F[C]C(F)(F)C(F)(F)C(F)(F)F

200.03

182.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-289.13	104.78	35.54	45.53	55.17	58.09
Thermo library: CHOF_G4

C4F7(182)

F[C](F)C(F)=C(F)C(F)(F)F

181.03

184.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-425.34	115.27	44.64	55.20	65.92	68.29
Thermo library: CHOF_G4

C4F9(184)

F[C](C(F)(F)F)C(F)(F)C(F)(F)F

219.03

185.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-188.42	62.14	49.64	64.04	77.55	80.32
Thermo group additivity estimation: group(S6d-OdCCCH) + group(O2s-S_DeH) + group(O2s-S_DeH) + missing(O2d-S6d) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(O2sJ-S6d) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))

S(185)

F[C](C(C(C(S(=O)(O)[O])(F)F)(F)F)(F)F)F

282.12

186.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-298.13	119.06	59.26	75.68	88.33	90.09
Thermo group additivity estimation: group(S4s-CCCH) + group(O2s-S_nonDeH) + group(O2s-S_nonDeH) + group(O2s-S_nonDeH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(O2sJ-S2s) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))

S(186)

F[C](C(C(C(S(O)(O)[O])(F)F)(F)F)(F)F)F

282.12

187.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-427.94	76.87	53.86	68.51	80.23	84.20
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2)

S(187)

FC(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)F

282.12

189.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-324.37	98.29	30.81	39.93	49.06	51.57
Thermo library: CHOF_G4

C3F7(189)

F[C](C(F)(F)F)C(F)(F)F

169.02

192.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-340.33	76.80	59.35	72.93	84.72	86.42
Thermo group additivity estimation: group(S6dd-OdCdOO) + group(O2s-S_DeH) + group(O2s-(Cds-Cd)(Cds-Cd)) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cds-CdsCsCs) + group(CJ2_singlet-FCs)

S(192)

F[C]C(C(C(C(=S(=O)(OF)O)F)(F)F)(F)F)(F)F

312.12

193.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-355.98	74.58	58.49	72.47	84.45	86.30
Thermo group additivity estimation: group(S6dd-OdCdOO) + group(O2s-CS6) + group(O2s-S_DeH) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFFO) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cds-CdsCsCs) + group(CJ2_singlet-FCs)

S(193)

F[C]C(C(C(OS(=C(F)F)(=O)O)(F)F)(F)F)(F)F

312.12

194.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-324.62	109.41	55.66	67.98	78.77	82.25
Thermo group additivity estimation: group(S6dd-OdOdCdOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(Cds-CdsCsCs) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CJ2_singlet-FCs)

S(194)

F[C]C(C(C(=C(S(=O)(=O)O)F)F)(F)F)(F)F

274.12

195.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-273.93	78.97	53.05	66.02	76.04	78.96
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CJ2_singlet-FCs)

S(195)

F[C]C(C(=C(C(S(=O)(=O)O)(F)F)F)F)(F)F

274.12

196.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-272.67	76.70	52.12	66.52	77.10	79.52
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCCF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CJ2_singlet-FC)

S(196)

F[C]C(=C(C(C(S(=O)(=O)O)(F)F)(F)F)F)F

274.12

199.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-437.90	94.24	70.19	86.41	100.63	102.68
Thermo group additivity estimation: group(S6dd-OdCdOO) + group(O2s-S_DeH) + group(O2s-(Cds-Cd)(Cds-Cd)) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cds-CdsCsCs) + group(CJ2_singlet-FCs)

S(199)

FOS(=C(C(C(C(C([C]F)(F)F)(F)F)(F)F)(F)F)F)(=O)O

362.12

200.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-453.55	92.01	69.33	85.95	100.36	102.56
Thermo group additivity estimation: group(S6dd-OdCdOO) + group(O2s-CS6) + group(O2s-S_DeH) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFFO) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cds-CdsCsCs) + group(CJ2_singlet-FCs)

S(200)

F[C]C(C(C(C(OS(=C(F)F)(=O)O)(F)F)(F)F)(F)F)(F)F

362.12

201.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-372.40	96.68	63.10	78.99	91.74	95.07
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CJ2_singlet-FCs)

S(201)

F[C]C(C(C(=C(C(S(=O)(=O)O)(F)F)F)F)(F)F)(F)F

324.13

202.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-422.18	126.84	66.50	81.45	94.68	98.51
Thermo group additivity estimation: group(S6dd-OdOdCdOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(Cds-CdsCsCs) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CJ2_singlet-FCs)

S(202)

F[C]C(C(C(C(=C(S(=O)(=O)O)F)F)(F)F)(F)F)(F)F

324.13

203.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-372.40	96.68	63.10	78.99	91.74	95.07
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CJ2_singlet-FCs)

S(203)

F[C]C(C(=C(C(C(S(=O)(=O)O)(F)F)(F)F)F)F)(F)F

324.13

204.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-370.24	94.14	62.97	79.99	93.02	95.78
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCCF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CJ2_singlet-FC)

S(204)

F[C]C(=C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)F)F

324.13

206.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-402.22	99.54	59.79	74.65	82.92	85.20
Thermo group additivity estimation: group(S4d-OdOsCs) + group(O2s-S_DeH) + missing(O2d-S4d) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(O2sJ-(S4d-OdC)) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))

S(206)

F[C](C(C(C(C(S(=O)[O])(F)F)(F)F)(F)F)(F)F)F

314.11

208.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-435.78	100.15	64.21	78.88	89.05	91.02
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(Cs_P) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))

S(208)

F[C](C(C(C([C](F)F)(F)F)(F)F)(F)F)S(=O)(=O)O

312.12

209.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-392.16	96.73	61.45	75.75	86.97	89.80
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) + group(Cs- CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(CsCsCsF1s) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))

S(209)

F[C](C(C([C](C(S(=O)(=O)O)(F)F)F)(F)F)(F)F)F

312.12

210.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-397.16	96.73	61.45	75.75	86.97	89.80
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFH) + group(Cs- CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + radical(CsCsCsF1s) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))

S(210)

F[C](C([C](C(C(S(=O)(=O)O)(F)F)(F)F)F)(F)F)F

312.12

211.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-391.91	98.10	60.90	74.86	86.49	89.42
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + radical(Csj(Cs-F1sF1sCs)(Cs-F1sF1sH)(F1s)) + radical(Csj(Cs-CsF1sH)(F1s)(F1s))

S(211)

F[C]([C](C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)F)F

312.12

212.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-449.28	99.39	64.10	79.29	90.54	93.12
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(O2sJ-S2s) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))

S(212)

F[C](C(C(C(C(S(=O)(=O)[O])(F)F)(F)F)(F)F)(F)F)F

330.11

213.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-423.26	83.11	64.16	78.09	90.27	92.09
Thermo group additivity estimation: group(S6dd-OdCdOO) + group(O2s-S_DeH) + group(O2s-(Cds-Cd)(Cds-Cd)) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cds-CdsCsCs) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))

S(213)

FOS(=C(C(C(C([C](F)F)(F)F)(F)F)(F)F)F)(=O)O

331.12

214.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-438.90	80.89	63.30	77.62	90.00	91.97
Thermo group additivity estimation: group(S6dd-OdCdOO) + group(O2s-CS6) + group(O2s-S_DeH) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFFO) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cds-CdsCsCs) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))

S(214)

F[C](C(C(C(OS(=C(F)F)(=O)O)(F)F)(F)F)(F)F)F

331.12

215.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-392.32	88.23	61.17	76.35	87.61	90.36
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFHH) + radical(CsCCl_triplet)

S(215)

F[C]C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F

312.12

216.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-385.63	-0.90	50.50	67.90	79.93	83.56
Thermo group additivity estimation: group(S6dd-OdOdCsCs) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + group(CsCsCsFF) + group(Cs-CsCsCsCs) + group(CsCsCsFF) + group(Cs-CsCsCsCs) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + ring(Cyclohexane)

S(216)

FC1(F)C(F)(F)C(F)(F)C(S(=O)(=O)C1(F)F)(F)F

314.11

217.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-445.23	108.56	61.55	88.05	101.54	105.77
Thermo group additivity estimation: group(S4s-CCCH) + group(O2s-CS4) + group(O2s-S_nonDeH) + group(O2s-S_nonDeH) + group(CsCsCsFF) + group(CsCsCsFF) + group(Cs-CsCsCsCs) + group(CsCsCsFF) + group(CsCFFO) + ring(Cycloheptane) + radical(O2sJ-S2s) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2)

S(217)

[O]S1(O)OC(F)(F)C(C(C(C1(F)F)(F)F)(F)F)(F)F

331.12

218.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-357.51	85.67	56.46	70.29	81.31	84.56
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + radical(Csj(Cs-F1sF1sCd)(F1s)(F1s))

S(218)

F[C](C(C(=C(C(S(=O)(=O)O)(F)F)F)F)(F)F)F

293.12

219.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-407.54	115.72	60.47	73.14	84.31	87.92
Thermo group additivity estimation: group(S6dd-OdOdCdOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(Cds-CdsCsCs) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + radical(Csj(Cs- CsF1sF1s)(F1s)(F1s))

S(219)

FC(=C(S(=O)(=O)O)F)C(C([C](F)F)(F)F)(F)F

293.12

220.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-365.67	83.00	56.07	71.15	82.55	85.93
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFH) + longDistanceInteraction_noncyclic(Cs(F)-Cds(F)) + group(CdCsCdF) + group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) + radical(CsCdCsF1s)

S(220)

FC(=C([C](C(C(S(=O)(=O)O)(F)F)(F)F)F)F)F

293.12

221.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-497.83	96.96	64.15	80.97	94.28	97.95
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(O2sJ-S2s)

S(221)

FC(C(C(C(C(S(=O)(=O)[O])(F)F)(F)F)(F)F)(F)F)F

331.12

222.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-496.50	96.14	63.21	79.58	92.29	95.75
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) + group(Cs- CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + radical(CsCsCsF1s)

S(222)

F[C](C(S(=O)(=O)O)(F)F)C(C(C(F)(F)F)(F)F)(F)F

331.12

223.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-501.87	96.72	63.35	79.46	92.19	95.51
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFH) + group(Cs- CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + radical(CsCsCsF1s)

S(223)

F[C](C(C(F)(F)F)(F)F)C(C(S(=O)(=O)O)(F)F)(F)F

331.12

224.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-540.12	99.55	65.97	82.71	94.36	96.97
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + radical(Cs_P)

S(224)

F[C](C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)S(=O)(=O)O

331.12

225.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-493.24	96.45	62.67	78.68	91.87	95.43
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + radical(Csj(Cs-F1sF1sCs)(Cs-F1sF1sF1s)(F1s))

S(225)

F[C](C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)C(F)(F)F

331.12

226.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-228.08	92.20	30.05	37.68	44.44	46.28
Thermo library: CHOF_G4 + radical(CsCCl_triplet)

C3F6(226)

F[C]C(F)(F)C(F)(F)F

150.02

227.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-223.38	101.21	30.42	36.21	43.44	45.24
Thermo library: CHOF_G4 + radical(CsCsCsF1s) + radical(Csj(Cs-CsF1sH)(F1s)(F1s))

C3F6(227)

F[C](F)[C](F)C(F)(F)F

150.02

228.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-175.27	89.24	27.50	33.44	39.90	41.92
Thermo library: CHOF_G4

C3F5(228)

F[C](F)C(F)=C(F)F

131.02

229.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-285.99	79.57	60.49	77.47	93.48	96.55
Thermo group additivity estimation: group(S6d-OdCCCH) + group(O2s-S_DeH) + group(O2s-S_DeH) + missing(O2d-S6d) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(O2sJ-S6d) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))

S(229)

F[C](C(C(C(C(S(=O)(O)[O])(F)F)(F)F)(F)F)(F)F)F

332.12

230.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-395.70	136.49	70.11	89.12	104.26	106.34
Thermo group additivity estimation: group(S4s-CCCH) + group(O2s-S_nonDeH) + group(O2s-S_nonDeH) + group(O2s-S_nonDeH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(O2sJ-S2s) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))

S(230)

F[C](C(C(C(C(S(O)(O)[O])(F)F)(F)F)(F)F)(F)F)F

332.12

231.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-525.50	94.30	64.70	81.97	96.15	100.44
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2)

S(231)

FC(C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)F

332.12

233.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-242.77	59.37	48.51	59.46	68.81	70.16
Thermo group additivity estimation: group(S6dd-OdCdOO) + group(O2s-S_DeH) + group(O2s-(Cds-Cd)(Cds-Cd)) + missing(O2d-S6dd) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cds-CdsCsCs) + group(CJ2_singlet-FCs)

S(233)

F[C]C(C(C(=S(=O)(OF)O)F)(F)F)(F)F

262.11

234.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-258.41	57.15	47.64	59.00	68.53	70.05
Thermo group additivity estimation: group(S6dd-OdCdOO) + group(O2s-CS6) + group(O2s-S_DeH) + missing(O2d-S6dd) + group(CsCFFO) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cds-CdsCsCs) + group(CJ2_singlet-FCs)

S(234)

F[C]C(C(OS(=C(F)F)(=O)O)(F)F)(F)F

262.11

235.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-226.15	91.70	45.61	55.01	63.06	66.14
Thermo group additivity estimation: group(S6dd-OdOdCdOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(Cds-CdsCsCs) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CJ2_singlet-FCs)

S(235)

F[C]C(C(=C(S(=O)(=O)O)F)F)(F)F

224.11

236.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-174.20	58.99	42.07	53.53	61.42	63.38
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCCF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CJ2_singlet-FC)

S(236)

F[C]C(=C(C(S(=O)(=O)O)(F)F)F)F

224.11

237.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-382.97	105.77	37.68	48.22	59.72	62.82
Thermo library: CHOF_G4

C4F8(237)

FC(=C(F)C(F)(F)F)C(F)(F)F

200.03

239.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-57.70	67.47	12.98	14.17	15.94	17.34
Thermo library: SulfurHaynes

HO2S(239)

O[S]=O

65.08

240.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
24.85	79.38	16.48	19.89	21.77	20.63
Thermo group additivity estimation: group(S4s-CCCH) + group(O2s-SsOs) + group(O2s-SsOs) + group(O2s-S_nonDeH) + ring(Cyclopropane) + radical(S4sJ-CCC)

HO3S(240)

O[S]1OO1

81.08

242.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-29.02	63.87	10.50	10.86	11.33	11.77
Thermo group additivity estimation: group(S4d-OdOH) + group(O2s-S_DeH) + missing(O2d-S4d) + radical(S4dJ-OdO) + radical(O2sJ-(S4d-OdH))

O2S(242)

[O][S]=O

64.07

244.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-94.60	61.35	12.17	15.05	18.17	19.02
Thermo library: SulfurHaynes

O3S(244)

O=S(=O)=O

80.07

245.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-90.02	72.18	15.24	19.15	24.28	25.47
Thermo group additivity estimation: group(S6dd-OdOdOH) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + radical(O2sJ-S2s)

HO3S(245)

[O]S(=O)=O

81.08

246.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-379.79	97.24	38.85	50.54	61.32	65.07
Thermo group additivity estimation: group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsCsFF) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + ring(Cs-Cs-Cs(F)(F)-Cs)

C4F8(246)

FC1(F)C(F)(F)C(F)(F)C1(F)F

200.03

247.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-191.04	105.93	36.18	43.16	50.83	53.11
Thermo library: CHOF_G4 + radical(Csj(Cd-F1sCd)(F1s)(F1s)) + radical(Csj(Cd-F1sCd)(F1s)(F1s))

C4F6(247)

F[C](F)C(F)=C(F)[C](F)F

162.03

248.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-24.46	79.26	22.13	27.88	31.80	31.82
Thermo group additivity estimation: group(S4s-CCCH) + group(O2s-S_nonDeH) + group(O2s-S_nonDeH) + group(O2s-S_nonDeH) + radical(O2sJ-S2s) + radical(O2sJ-S2s)

H2O3S(248)

[O]S(O)[O]

82.09

249.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-40.99	89.45	20.47	24.28	26.41	25.81
Thermo group additivity estimation: group(S4s-CCCH) + group(O2s-S_nonDeH) + group(O2s-S_nonDeH) + group(O2s-S_nonDeH) + radical(S4sJ-CCC) + radical(O2sJ-S2s)

H2O3S(249)

[O][S](O)O

82.09

250.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-126.16	69.58	19.79	23.13	26.05	27.10
Thermo group additivity estimation: group(S4d-OdOO) + group(O2s-S_DeH) + group(O2s-S_DeH) + missing(O2d-S4d)

H2O3S(250)

OS(=O)O

82.09

251.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-117.70	69.52	15.79	20.13	26.16	27.97
Thermo group additivity estimation: group(S6dd-OdOdOH) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd)

H2O3S(251)

OS(=O)=O

82.09

255.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-291.64	120.43	45.84	56.43	66.77	68.82
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCCFH) + longDistanceInteraction_noncyclic(Cs(F)-Cds(F)) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CdCsCdF) + group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) + radical(CsCdCsF1s) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))

C5F8(255)

F[C](F)C(F)(F)[C](F)C(F)=C(F)F

212.04

256.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-427.84	134.14	53.11	64.79	76.39	78.42
Thermo group additivity estimation: group(CsCsCsFH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + radical(CsCsCsF1s) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))

C5F10(256)

F[C](F)C(F)(F)[C](F)C(F)(F)C(F)(F)F

250.04

257.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-419.21	133.88	52.43	64.00	76.07	78.34
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFH) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(Csj(Cs-F1sF1sCs)(Cs-F1sF1sF1s)(F1s)) + radical(Csj(Cs- CsF1sF1s)(F1s)(F1s))

C5F10(257)

F[C](F)C(F)(F)C(F)(F)[C](F)C(F)(F)F

250.04

258.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-422.23	134.93	52.42	64.01	76.01	78.28
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFH) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + radical(Csj(Cs-F1sF1sCs)(Cs-F1sF1sH)(F1s)) + radical(Csj(Cs-CsF1sH)(F1s)(F1s))

C5F10(258)

F[C](F)[C](F)C(F)(F)C(F)(F)C(F)(F)F

250.04

260.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-132.89	0.94	21.66	27.29	30.49	31.74
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(Cs-CsCsCsCs)

S(260)

FC(S(=O)(=O)O)(F)F

150.08

261.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-127.92	29.65	18.07	19.92	18.92	22.08
Thermo group additivity estimation: group(S6dd-OdOdCsCs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd)

FHO3S(261)

OS(=O)(=O)F

100.08

262.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-336.22	77.91	60.56	78.94	95.04	98.14
Thermo group additivity estimation: group(S6d-OdCCCH) + group(O2s-S_DeH) + group(O2s-S_DeH) + missing(O2d-S6d) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + radical(O2sJ-S6d) + radical(O2sJ-S6d)

S(262)

FC(C(C(C(C(S(=O)([O])[O])(F)F)(F)F)(F)F)(F)F)(F)F

350.11

263.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-506.56	98.95	61.55	78.47	88.25	91.14
Thermo group additivity estimation: group(S4d-OdOsCs) + group(O2s-S_DeH) + missing(O2d-S4d) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + radical(O2sJ-(S4d-OdC))

S(263)

[O]S(=O)C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F

333.11

264.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-553.62	98.80	65.85	83.13	95.85	99.08
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + radical(O2sJ-S2s)

S(264)

FC(C(C(C(C(S(=O)(=O)[O])(F)F)(F)F)(F)F)(F)F)(F)F

349.11

265.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-527.59	82.52	65.92	81.90	95.59	98.03
Thermo group additivity estimation: group(S6dd-OdCdOO) + group(O2s-S_DeH) + group(O2s-(Cds-Cd)(Cds-Cd)) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(Cds-CdsCsCs)

S(265)

FOS(=C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)F)(=O)O

350.11

266.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-543.24	80.30	65.06	81.44	95.31	97.91
Thermo group additivity estimation: group(S6dd-OdCdOO) + group(O2s-CS6) + group(O2s-S_DeH) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFFO) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(Cds-CdsCsCs)

S(266)

FC(=S(=O)(OC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)O)F

350.11

267.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-461.13	86.04	58.34	74.18	86.55	90.38
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cds(F)) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F))

S(267)

FC(=C(C(S(=O)(=O)O)(F)F)F)C(C(F)(F)F)(F)F

312.12

268.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-511.88	115.12	62.23	76.94	89.65	93.85
Thermo group additivity estimation: group(S6dd-OdOdCdOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(Cds-CdsCsCs) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F))

S(268)

FC(=C(S(=O)(=O)O)F)C(C(C(F)(F)F)(F)F)(F)F

312.12

269.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-458.05	86.27	57.49	73.60	86.34	90.32
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCdFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cds(F)) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F))

S(269)

FC(=C(C(F)(F)F)F)C(C(S(=O)(=O)O)(F)F)(F)F

312.12

270.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-87.91	80.70	23.30	29.40	35.10	35.87
Thermo group additivity estimation: group(CdCCF) + group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) + group(CJ2_singlet-FC)

C3F4(270)

F[C]C(F)=C(F)F

112.03

271.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-390.33	78.98	62.23	81.39	98.75	102.54
Thermo group additivity estimation: group(S6d-OdCCCH) + group(O2s-S_DeH) + group(O2s-S_DeH) + missing(O2d-S6d) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + radical(O2sJ-S6d)

S(271)

FC(C(C(C(C(S(=O)(O)[O])(F)F)(F)F)(F)F)(F)F)(F)F

351.12

272.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-500.04	135.90	71.85	93.02	109.54	112.32
Thermo group additivity estimation: group(S4s-CCCH) + group(O2s-S_nonDeH) + group(O2s-S_nonDeH) + group(O2s-S_nonDeH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + radical(O2sJ-S2s)

S(272)

[O]S(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(O)O

351.12

274.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-473.38	124.10	50.91	63.80	76.31	79.16
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CdCsCdF) + group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F))

C5F10(274)

FC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)F

250.04

275.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-422.63	125.06	52.69	65.49	77.13	79.22
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CsCsFHH) + radical(CsCCl_triplet)

C5F10(275)

F[C]C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

250.04

276.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-383.78	123.82	46.65	58.50	70.50	73.29
Thermo group additivity estimation: group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCdFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cds(F)) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + radical(Csj(Cs-F1sF1sCd)(F1s)(F1s))

C5F9(276)

F[C](F)C(F)(F)C(F)=C(F)C(F)(F)F

231.04

277.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-396.35	120.42	47.74	60.15	71.98	74.53
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCCFH) + longDistanceInteraction_noncyclic(Cs(F)-Cds(F)) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + group(CdCsCdF) + group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) + radical(CsCdCsF1s)

C5F9(277)

F[C](C(F)=C(F)F)C(F)(F)C(F)(F)F

231.04

278.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-532.54	132.75	55.02	68.50	81.61	84.12
Thermo group additivity estimation: group(CsCsCsFH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + radical(CsCsCsF1s)

C5F11(278)

F[C](C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F

269.04

279.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-523.55	133.28	54.19	67.82	81.39	84.29
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFH) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + radical(Csj(Cs-F1sF1sCs)(Cs-F1sF1sF1s)(F1s))

C5F11(279)

F[C](C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F

269.04

282.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-401.75	134.59	54.14	67.79	81.13	83.87
Thermo group additivity estimation: group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cds(F)) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CJ2_singlet-FCs)

C6F10(282)

F[C]C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)F

262.05

283.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-398.67	134.82	53.28	67.20	80.93	83.80
Thermo group additivity estimation: group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCdFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cds(F)) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CJ2_singlet-FCs)

C6F10(283)

F[C]C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)F

262.05

284.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-400.55	130.97	54.52	69.12	82.55	84.65
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCCF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CJ2_singlet-FC)

C6F10(284)

F[C]C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)F

262.05

285.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-383.68	135.81	55.18	68.30	81.36	83.81
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCsCdF) + group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) + group(CJ2_singlet-FCs)

C6F10(285)

F[C]C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)F

262.05

286.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-43.89	26.19	28.27	38.11	47.64	48.88
Thermo group additivity estimation: group(S6d-OdCCCH) + group(O2s-S_DeH) + group(O2s-S_DeH) + missing(O2d-S6d) + group(Cs-CsCsCsCs) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + radical(O2sJ-S6d) + radical(O2sJ-S6d)

S(286)

FC(S(=O)([O])[O])(C(F)(F)F)F

200.09

287.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-214.22	47.23	29.34	37.60	40.80	41.93
Thermo group additivity estimation: group(S4d-OdOsCs) + group(O2s-S_DeH) + missing(O2d-S4d) + group(Cs-CsCsCsCs) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + radical(O2sJ-(S4d-OdC))

S(287)

FC(C(F)(F)F)(S(=O)[O])F

183.08

288.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-243.45	47.91	33.60	41.96	46.30	47.74
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(Cs-CsCsCsCs) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)) + radical(Cs_P)

S(288)

F[C](S(=O)(=O)O)C(F)(F)F

181.09

289.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-261.28	47.08	33.49	42.52	48.09	50.01
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(Cs-CsCsCsCs) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + radical(O2sJ-S2s)

S(289)

FC(S(=O)(=O)[O])(C(F)(F)F)F

199.08

290.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-236.99	31.00	33.96	41.49	47.67	49.07
Thermo group additivity estimation: group(S6dd-OdCdOO) + group(O2s-S_DeH) + group(O2s-(Cds-Cd)(Cds-Cd)) + missing(O2d-S6dd) + group(CsCsFFF) + group(Cds- CdsCsCs)

S(290)

FOS(=C(C(F)(F)F)F)(=O)O

200.09

291.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-246.83	30.51	32.07	39.68	46.34	48.17
Thermo group additivity estimation: group(S6dd-OdCdOO) + group(O2s-CS6) + group(O2s-S_DeH) + missing(O2d-S6dd) + group(CsFFFO) + group(Cds-CdsCsCs)

S(291)

FC(=S(=O)(OC(F)(F)F)O)F

200.09

292.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-199.24	64.85	31.06	37.20	42.20	45.10
Thermo group additivity estimation: group(S6dd-OdOdCdOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(Cds-CdsCsCs) + group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F))

S(292)

FC(=C(F)F)S(=O)(=O)O

162.10

294.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-97.99	27.26	29.92	40.59	51.34	53.29
Thermo group additivity estimation: group(S6d-OdCCCH) + group(O2s-S_DeH) + group(O2s-S_DeH) + missing(O2d-S6d) + group(Cs-CsCsCsCs) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + radical(O2sJ-S6d)

S(294)

FC(S(=O)(O)[O])(C(F)(F)F)F

201.10

295.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-207.70	84.18	39.49	52.30	61.95	63.13
Thermo group additivity estimation: group(S4s-CCCH) + group(O2s-S_nonDeH) + group(O2s-S_nonDeH) + group(O2s-S_nonDeH) + group(Cs-CsCsCsCs) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + radical(O2sJ-S2s)

S(295)

FC(C(F)(F)F)(S(O)(O)[O])F

201.10

296.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-128.62	74.69	19.25	23.90	28.61	29.80
Thermo library: CHOF_G4 + radical(CsCCl_triplet)

C2F4(296)

F[C]C(F)(F)F

100.01

297.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-54.10	71.72	16.00	19.49	23.48	24.64
Thermo library: CHOF_G4

C2F3(297)

F[C]=C(F)F

81.02

298.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-261.64	85.11	25.46	32.57	40.91	43.81
Thermo library: CHOF_G4

S(298)

OC(F)(F)C(F)F

118.03

299.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-407.32	115.49	45.63	58.69	71.12	75.48
Thermo group additivity estimation: group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsCsFH) + ring(Cyclopentane) + radical(CsCsCsF1s) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2)

C5F9(299)

F[C]1C(F)(F)C(F)(F)C(F)(F)C1(F)F

231.04

300.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-364.10	101.07	41.55	53.89	65.88	69.12
Thermo group additivity estimation: group(CsCsCsFF) + group(CsCCFF) + group(CsCCFF) + group(CdCsCdF) + group(CdCsCdF) + longDistanceInteraction_cyclic(Cds(F)=Cds(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_cyclic(Cds(F)=Cds(F)) + ring(Cyclopentene)

C5F8(300)

FC1=C(F)C(F)(F)C(F)(F)C1(F)F

212.04

301.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-33.80	63.01	11.94	14.99	18.05	18.98
Thermo library: SulfurHaynes

HO2S(301)

O=[SH]=O

65.08

302.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-272.71	110.74	40.58	51.58	62.52	65.38
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFHO) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CJ2_singlet-FCs)

S(302)

OC(F)C(F)(F)C(F)(F)[C]F

180.05

303.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-262.59	81.09	25.96	34.28	41.79	44.04
Thermo library: CHOF_G4

S(303)

OC(F)C(F)(F)F

118.03

304.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-170.14	93.31	29.73	38.14	46.60	49.13
Thermo group additivity estimation: group(O2s-CsH) + group(CsCFHO) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CJ2_singlet-FCs)

S(304)

OC(F)C(F)(F)[C]F

130.04

305.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-370.27	128.17	51.43	65.03	78.45	81.62
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFHO) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CJ2_singlet-FCs)

S(305)

OC(F)C(F)(F)C(F)(F)C(F)(F)[C]F

230.06

306.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-160.89	66.35	15.43	20.16	25.26	27.29
Thermo library: CHOF_G4

S(306)

OC(F)F

68.02

307.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-68.85	76.17	19.35	24.61	30.61	32.89
Thermo group additivity estimation: group(O2s-CsH) + group(CsCFHO) + group(CJ2_singlet-FCs)

S(307)

OC(F)[C]F

80.03

308.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-477.46	84.12	57.99	73.40	85.06	88.74
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-CsH) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFFO) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2)

S(308)

FC(C(C(S(=O)(=O)O)(F)F)(F)F)(C(F)(F)O)F

298.12

309.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-282.15	78.82	60.63	79.70	97.10	100.94
Thermo group additivity estimation: group(S6d-OdCCCH) + group(O2s-S_DeH) + group(O2s-S_DeH) + group(O2s-CsH) + missing(O2d-S6d) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) + radical(O2sJ-S6d) + radical(O2sJ-S6d)

S(309)

OC(C(C(C(C(S(=O)([O])[O])(F)F)(F)F)(F)F)(F)F)F

330.13

310.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-289.66	84.82	62.41	79.02	95.95	99.51
Thermo group additivity estimation: group(S6d-OdCCCH) + group(O2s-S_DeH) + group(O2s-S_DeH) + group(O2s-CsH) + missing(O2d-S6d) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) + radical(O2sJ-S6d) + radical(Csj(Cs-F1sF1sCs)(F1s)(O2s-H))

S(310)

O[C](C(C(C(C(S(=O)(O)[O])(F)F)(F)F)(F)F)(F)F)F

330.13

311.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-399.37	141.74	72.03	90.65	106.74	109.29
Thermo group additivity estimation: group(S4s-CCCH) + group(O2s-S_nonDeH) + group(O2s-S_nonDeH) + group(O2s-S_nonDeH) + group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) + radical(O2sJ-S2s) + radical(Csj(Cs-F1sF1sCs)(F1s)(O2s-H))

S(311)

O[C](C(C(C(C(S(O)(O)[O])(F)F)(F)F)(F)F)(F)F)F

330.13

312.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-282.32	80.40	60.55	79.22	96.92	101.19
Thermo group additivity estimation: group(S6d-OdCCCH) + group(O2s-S_DeH) + group(O2s-S_DeH) + group(O2s-CsH) + missing(O2d-S6d) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) + radical(O2sJ-S6d) + radical(O2sj(Cs-CsF1sH))

S(312)

[O]C(C(C(C(C(S(=O)(O)[O])(F)F)(F)F)(F)F)(F)F)F

330.13

313.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-452.48	99.86	61.63	79.22	90.32	93.94
Thermo group additivity estimation: group(S4d-OdOsCs) + group(O2s-CsH) + group(O2s-S_DeH) + missing(O2d-S4d) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) + radical(O2sJ-(S4d-OdC))

S(313)

OC(C(C(C(C(S(=O)[O])(F)F)(F)F)(F)F)(F)F)F

313.13

315.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-486.05	100.46	66.04	83.48	96.42	99.79
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-CsH) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) + group(CsCFHO) + radical(Cs_P)

S(315)

F[C](C(C(C(C(F)O)(F)F)(F)F)(F)F)S(=O)(=O)O

311.13

316.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-442.43	97.05	63.28	80.34	94.35	98.56
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-CsH) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCFHO) + radical(CsCsCsF1s)

S(316)

OC(C(C([C](C(S(=O)(=O)O)(F)F)F)(F)F)(F)F)F

311.13

317.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-442.43	97.05	63.28	80.34	94.35	98.56
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-CsH) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFH) + group(Cs- CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCFHO) + radical(CsCsCsF1s)

S(317)

OC(C([C](C(C(S(=O)(=O)O)(F)F)(F)F)F)(F)F)F

311.13

318.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-435.85	97.42	62.95	79.89	94.10	98.53
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + group(O2s-CsH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) + longDistanceInteraction_noncyclic(Cs(F)-Cs(F)) + group(CsCFHO) + longDistanceInteraction_noncyclic(Cs(F)-Cs(F)) + radical(CsCsCsF1s)

S(318)

OC([C](C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)F)F

311.13

319.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-436.25	97.40	61.92	78.77	93.82	98.67
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + group(O2s-CsH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsOsHH) + radical(Csj(Cs-F1sF1sCs)(O2s-H)(H))

S(319)

O[CH]C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F

311.13

320.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-499.54	99.71	65.93	83.90	97.91	101.89
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-CsH) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) + radical(O2sJ-S2s)

S(320)

OC(C(C(C(C(S(=O)(=O)[O])(F)F)(F)F)(F)F)(F)F)F

329.12

321.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-433.07	92.78	62.31	77.77	90.69	94.53
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFHH) + radical(Csj(Cs-CsF1sF1s)(F1s)(H))

S(321)

F[CH]C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F

313.13

322.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-473.29	97.56	64.72	81.94	95.89	100.21
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + group(O2s-CsH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) + radical(O2sj(Cs-CsF1sH))

S(322)

[O]C(C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)F

329.12

323.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-258.26	97.33	36.05	44.34	53.08	55.22
Thermo library: CHOF_G4

S(323)

OC(F)C(F)(F)[C](F)F

149.04

325.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-155.98	82.30	23.41	29.29	36.04	38.25
Thermo library: CHOF_G4

S(325)

OC(F)[C](F)F

99.03

326.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-55.34	63.44	13.28	16.50	20.14	21.78
Thermo library: CHOF_G4

CH2FO(326)

O[CH]F

49.02

327.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-480.63	101.98	66.56	81.88	94.85	98.62
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + group(O2s-CsH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) + radical(Csj(Cs-F1sF1sCs)(F1s)(O2s-H))

S(327)

O[C](C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)F

329.12

328.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-534.30	96.25	66.98	85.88	100.52	104.89
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-CsH) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCCFO) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F))

S(328)

FC(C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)O)F

330.13

330.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-20.38	54.06	8.49	9.53	11.33	12.26
Thermo library: CHOF_G4

OF(330)

36.01

329.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-398.87	82.84	57.08	72.45	85.18	89.35
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCFH) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F))

S(329)

FC=C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)F

294.13

331.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-379.90	66.69	47.14	59.92	69.15	72.48
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-CsH) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFFO) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2)

S(331)

OC(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F

248.11

332.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-473.52	83.43	66.00	82.65	97.66	100.84
Thermo group additivity estimation: group(S6dd-OdCdOO) + group(O2s-S_DeH) + group(O2s-CsH) + group(O2s-(Cds-Cd)(Cds-Cd)) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) + group(Cds- CdsCsCs)

S(332)

FOS(=C(C(C(C(C(F)O)(F)F)(F)F)(F)F)F)(=O)O

330.13

333.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-489.17	81.21	65.14	82.20	97.38	100.72
Thermo group additivity estimation: group(S6dd-OdCdOO) + group(O2s-CS6) + group(O2s-S_DeH) + group(O2s-CsH) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFFO) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) + group(Cds- CdsCsCs)

S(333)

OC(C(C(C(OS(=C(F)F)(=O)O)(F)F)(F)F)(F)F)F

330.13

334.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-450.29	90.67	60.01	76.29	90.03	94.33
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-CO) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cds-OdCsH)

S(334)

O=CC(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F

310.13

335.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-403.03	85.87	58.90	75.27	88.75	93.25
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-CsH) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCFHO) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F))

S(335)

OC(C(C(=C(C(S(=O)(=O)O)(F)F)F)F)(F)F)F

292.14

336.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-457.80	116.03	62.31	77.69	91.72	96.65
Thermo group additivity estimation: group(S6dd-OdOdCdOs) + group(O2s-CsH) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCFHO) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(Cds- CdsCsCs) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F))

S(336)

FC(=C(S(=O)(=O)O)F)C(C(C(F)O)(F)F)(F)F

292.14

337.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-401.76	86.67	58.32	74.60	88.41	93.21
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + group(O2s-CsH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCFHO) + longDistanceInteraction_noncyclic(Cs(F)-Cds(F)) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F))

S(337)

FC(=C(C(C(S(=O)(=O)O)(F)F)(F)F)F)C(F)O

292.14

338.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-402.23	83.26	59.67	76.98	89.46	93.92
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + group(O2s-(Cds-Cd)H) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cd(F)=CdOs) + group(Cds-CdsOsH)

S(338)

OC=C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)F

292.14

339.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-446.46	88.75	62.06	78.58	90.73	94.51
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + group(O2s-(Cds-Cd)H) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCFO) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F))

S(339)

OC(=C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)F)F

310.13

340.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-336.25	79.89	62.30	82.16	100.82	105.35
Thermo group additivity estimation: group(S6d-OdCCCH) + group(O2s-S_DeH) + group(O2s-S_DeH) + group(O2s-CsH) + missing(O2d-S6d) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) + radical(O2sJ-S6d)

S(340)

OC(C(C(C(C(S(=O)(O)[O])(F)F)(F)F)(F)F)(F)F)F

331.14

341.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-445.96	136.81	71.92	93.78	111.61	115.12
Thermo group additivity estimation: group(S4s-CCCH) + group(O2s-S_nonDeH) + group(O2s-S_nonDeH) + group(O2s-S_nonDeH) + group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) + radical(O2sJ-S2s)

S(341)

OC(C(C(C(C(S(O)(O)[O])(F)F)(F)F)(F)F)(F)F)F

331.14

342.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-403.44	121.55	47.75	58.70	69.27	71.64
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFFO) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(Csj(Cs- CsF1sF1s)(F1s)(F1s))

S(342)

OC(F)(F)C(F)(F)C(F)(F)[C](F)F

217.04

343.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-419.30	125.01	51.04	64.52	78.39	81.98
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCFHO) + group(CdCsCdF) + group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F))

S(343)

OC(F)C(F)(F)C(F)(F)C(F)=C(F)F

230.06

344.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-361.83	134.85	52.71	65.16	78.32	81.41
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) + longDistanceInteraction_noncyclic(Cs(F)-Cs(F)) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFHO) + longDistanceInteraction_noncyclic(Cs(F)-Cs(F)) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(CsCsCsF1s) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))

S(344)

OC(F)[C](F)C(F)(F)C(F)(F)[C](F)F

230.06

345.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-368.40	134.48	53.05	65.65	78.56	81.46
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCFHO) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + radical(CsCsCsF1s) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))

S(345)

OC(F)C(F)(F)[C](F)C(F)(F)[C](F)F

230.06

346.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-368.15	135.84	52.50	64.76	78.08	81.08
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFH) + group(CsCFHO) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + radical(Csj(Cs-F1sF1sCs)(Cs-F1sF1sH)(F1s)) + radical(Csj(Cs-CsF1sH)(F1s)(F1s))

S(346)

OC(F)C(F)(F)C(F)(F)[C](F)[C](F)F

230.06

347.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-362.22	134.83	51.68	64.08	78.02	81.58
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsOsHH) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(Csj(Cs-F1sF1sCs)(O2s-H)(H)) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))

S(347)

O[CH]C(F)(F)C(F)(F)C(F)(F)[C](F)F

230.06

348.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-359.05	130.20	52.06	63.11	74.89	77.45
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFHH) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(Csj(Cs- CsF1sF1s)(F1s)(H)) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))

C5HF9(348)

F[CH]C(F)(F)C(F)(F)C(F)(F)[C](F)F

232.05

349.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-399.26	134.99	54.48	67.26	80.09	83.13
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(O2sj(Cs-CsF1sH)) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))

S(349)

[O]C(F)C(F)(F)C(F)(F)C(F)(F)[C](F)F

248.05

350.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-406.60	139.41	56.31	67.22	79.04	81.54
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(Csj(Cs-F1sF1sCs)(F1s)(O2s-H)) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))

S(350)

O[C](F)C(F)(F)C(F)(F)C(F)(F)[C](F)F

248.05

351.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-460.27	133.68	56.75	71.14	84.75	87.77
Thermo group additivity estimation: group(O2s-CsH) + group(CsCCFO) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(Csj(Cs- CsF1sF1s)(F1s)(F1s))

S(351)

OC(F)(C(F)F)C(F)(F)C(F)(F)[C](F)F

249.05

352.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-324.84	120.27	46.85	57.75	69.39	72.26
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCFH) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + radical(Csj(Cs- CsF1sF1s)(F1s)(F1s))

C5HF8(352)

FC=C(F)C(F)(F)C(F)(F)[C](F)F

213.05

353.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-313.02	104.17	36.66	44.43	52.89	55.48
Thermo library: CHOF_G4

S(353)

OC(F)(F)C(F)(F)[C](F)F

167.03

354.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-368.56	125.97	52.77	66.24	79.20	82.03
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) + group(CsCsFHH) + radical(CsCCl_triplet)

S(354)

OC(F)C(F)(F)C(F)(F)C(F)(F)[C]F

230.06

355.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-376.27	128.10	49.78	61.59	74.24	77.23
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-CO) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cds-OdCsH) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))

S(355)

O=CC(F)(F)C(F)(F)C(F)(F)[C](F)F

229.05

356.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-327.49	124.21	47.47	59.52	72.57	76.19
Thermo group additivity estimation: group(O2s-CsH) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCFHO) + longDistanceInteraction_noncyclic(Cs(F)-Cds(F)) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + radical(Csj(Cs-F1sF1sCd)(F1s)(F1s))

S(356)

OC(F)C(F)=C(F)C(F)(F)[C](F)F

211.06

357.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-336.91	120.75	47.67	61.05	74.13	77.60
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCCFH) + longDistanceInteraction_noncyclic(Cs(F)-Cds(F)) + group(CsCFHO) + group(CdCsCdF) + group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) + radical(CsCdCsF1s)

S(357)

OC(F)C(F)(F)[C](F)C(F)=C(F)F

211.06

358.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-328.21	120.69	49.44	62.29	73.66	76.84
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cd(F)=CdOs) + group(Cds-CdsOsH) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))

S(358)

OC=C(F)C(F)(F)C(F)(F)[C](F)F

211.06

359.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-372.43	126.18	51.83	63.88	74.94	77.41
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCFO) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + radical(Csj(Cs- CsF1sF1s)(F1s)(F1s))

S(359)

OC(F)=C(F)C(F)(F)C(F)(F)[C](F)F

229.05

362.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-473.10	134.46	54.95	69.36	83.78	87.17
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCFHO) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + radical(CsCsCsF1s)

S(362)

OC(F)C(F)(F)[C](F)C(F)(F)C(F)(F)F

249.05

363.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-466.16	134.25	54.52	68.95	83.66	87.37
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) + longDistanceInteraction_noncyclic(Cs(F)-Cs(F)) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFHO) + longDistanceInteraction_noncyclic(Cs(F)-Cs(F)) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + radical(CsCsCsF1s)

S(363)

OC(F)[C](F)C(F)(F)C(F)(F)C(F)(F)F

249.05

364.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-469.48	134.19	54.26	68.57	83.46	87.09
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFH) + group(CsCFHO) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + radical(Csj(Cs-F1sF1sCs)(Cs-F1sF1sF1s)(F1s))

S(364)

OC(F)C(F)(F)C(F)(F)[C](F)C(F)(F)F

249.05

365.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-466.56	134.24	53.44	67.91	83.34	87.53
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsOsHH) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + radical(Csj(Cs-F1sF1sCs)(O2s-H)(H))

S(365)

O[CH]C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

249.05

366.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-501.74	132.04	56.30	71.86	87.74	92.11
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2)

S(366)

OC(F)C(F)(F)C(F)(F)C(F)(F)C(F)F

250.06

369.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-215.39	84.88	24.89	30.69	37.13	39.00
Thermo library: CHOF_G4

S(369)

O[C](F)C(F)(F)F

117.02

368.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-173.42	90.56	27.96	35.21	42.96	45.20
Thermo group additivity estimation: group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CJ2_singlet-FCs)

C3HF5(368)

F[C]C(F)(F)C(F)F

132.03

370.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-67.02	74.54	16.62	21.04	26.67	28.62
Thermo library: CHOF_G4

C2HF3(370)

F[C]C(F)F

82.02

371.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-315.76	101.61	37.93	45.26	53.47	55.52
Thermo library: CHOF_G4

S(371)

O[C](F)C(F)(F)C(F)(F)F

167.03

372.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-413.37	121.39	47.24	57.55	68.46	71.22
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFHO) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + radical(Csj(Cs-F1sF1sCs)(F1s)(O2s-H))

S(372)

O[C](F)C(F)(F)C(F)(F)C(F)(F)F

217.04

373.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-485.15	130.30	52.06	65.52	79.60	82.99
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-CO) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(COCsFO)

S(373)

O=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)F

248.05

374.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-420.98	123.75	51.88	65.56	78.68	82.24
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCFO) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F))

S(374)

OC(F)=C(F)C(F)(F)C(F)(F)C(F)F

230.06

375.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-159.32	78.11	20.81	25.68	31.76	33.85
Thermo library: CHOF_G4

S(375)

OC(F)=C(F)F

98.02

376.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-261.28	98.12	32.33	39.20	47.97	50.58
Thermo library: CHOF_G4

C3HF6(376)

F[C](F)C(F)(F)C(F)F

151.03

377.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-370.35	136.98	53.18	64.37	77.35	80.55
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCFHO) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + radical(CsCsCsF1s) + radical(Csj(Cs-F1sF1sCs)(F1s)(O2s-H))

S(377)

O[C](F)C(F)(F)[C](F)C(F)(F)C(F)F

230.06

378.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-369.70	137.51	53.30	64.26	77.22	80.37
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFH) + group(CsCFHO) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + radical(Csj(Cs-F1sF1sCs)(Cs-F1sF1sH)(F1s)) + radical(Csj(Cs-F1sF1sCs)(F1s)(O2s-H))

S(378)

O[C](F)C(F)(F)C(F)(F)[C](F)C(F)F

230.06

379.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-364.62	137.02	52.87	63.91	77.18	80.49
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) + longDistanceInteraction_noncyclic(Cs(F)-Cs(F)) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFHO) + longDistanceInteraction_noncyclic(Cs(F)-Cs(F)) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(CsCsCsF1s) + radical(Csj(Cs-F1sCsH)(F1s)(O2s-H))

S(379)

O[C](F)[C](F)C(F)(F)C(F)(F)C(F)F

230.06

380.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-362.72	135.45	53.98	64.72	77.32	80.46
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) + group(CsCsFHH) + radical(Csj(Cs-F1sF1sCs)(F1s)(O2s-H)) + radical(Csj(Cs- CsF1sF1s)(F1s)(H))

S(380)

O[C](F)C(F)(F)C(F)(F)C(F)(F)[CH]F

230.06

381.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-401.21	137.49	54.61	65.98	78.88	82.21
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(O2sj(Cs-CsF1sH)) + radical(Csj(Cs-F1sF1sCs)(F1s)(O2s-H))

S(381)

[O][C](F)C(F)(F)C(F)(F)C(F)(F)C(F)F

248.05

382.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-211.03	104.07	35.49	40.59	47.38	48.92
Thermo library: CHOF_G4 + radical(Csj(Cs-F1sF1sCs)(F1s)(O2s-H)) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))

S(382)

O[C](F)C(F)(F)[C](F)F

148.03

383.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-109.64	84.50	22.99	28.06	32.59	33.65
Thermo library: CHOF_G4 + radical(CsCsF1sO2s) + radical(Csj(Cs-F1sO2sH)(F1s)(F1s))

S(383)

O[C](F)[C](F)F

98.02

384.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-309.04	121.98	45.47	53.74	63.13	65.28
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFHO) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(Csj(Cs-F1sF1sCs)(F1s)(O2s-H)) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))

S(384)

O[C](F)C(F)(F)C(F)(F)[C](F)F

198.04

385.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-459.51	134.09	57.35	70.77	84.34	87.25
Thermo group additivity estimation: group(O2s-CsH) + group(CsCCFO) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(Csj(Cs-F1sO2sCs)(F1s)(F1s))

S(385)

OC(F)([C](F)F)C(F)(F)C(F)(F)C(F)F

249.05

386.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-342.56	127.63	54.09	66.76	78.48	80.91
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsOsHH) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(CH2_triplet)

S(386)

O[C]C(F)(F)C(F)(F)C(F)(F)C(F)F

230.06

387.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-366.84	123.23	50.99	63.35	75.56	78.10
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFHH) + radical(CsCCl_triplet)

C5HF9(387)

F[C]C(F)(F)C(F)(F)C(F)(F)C(F)F

232.05

388.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
8.71	61.30	12.20	14.70	16.54	16.91
Thermo library: CHOF_G4 + radical(CH2_triplet)

CHFO(388)

O[C]F

48.02

389.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-327.14	125.16	47.75	59.27	72.13	75.52
Thermo group additivity estimation: group(O2s-CsH) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCFHO) + group(CsCFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + radical(CsCsF1sO2s)

S(389)

O[C](F)C(F)(F)C(F)=C(F)C(F)F

211.06

390.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-343.58	119.49	48.57	62.06	74.43	77.87
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCCFH) + longDistanceInteraction_noncyclic(Cs(F)-Cds(F)) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCFO) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + radical(CsCdCsF1s)

S(390)

OC(F)=C(F)[C](F)C(F)(F)C(F)F

211.06

391.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-328.52	125.52	48.76	59.36	71.83	75.26
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCFHO) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCFH) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + radical(Csj(Cs-F1sF1sCs)(F1s)(O2s-H))

S(391)

O[C](F)C(F)(F)C(F)(F)C(F)=CF

211.06

392.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-372.71	129.94	51.06	61.59	73.43	76.22
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCFHO) + group(CdCsCdF) + group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) + radical(Csj(Cs-F1sF1sCs)(F1s)(O2s-H))

S(392)

O[C](F)C(F)(F)C(F)(F)C(F)=C(F)F

229.05

393.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-368.55	125.42	49.65	62.13	74.81	77.69
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CJ2_singlet-FCs)

C5HF9(393)

F[C]C(F)(F)C(F)(F)C(F)(F)C(F)F

232.05

394.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-34.41	37.88	9.57	11.61	14.84	15.64
Thermo group additivity estimation: group(O2s-CsCs) + group(CJ2_singlet-FO)

CHFO(394)

[OH+]=[C-]F

48.02

395.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-469.75	136.55	55.45	69.33	83.49	86.92
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCFFO) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + radical(CsCsCsF1s)

S(395)

OC(F)(F)C(F)(F)[C](F)C(F)(F)C(F)F

249.05

396.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-464.10	137.08	55.58	69.23	83.36	86.73
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFH) + group(CsCFFO) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + radical(Csj(Cs-F1sF1sCs)(Cs-F1sF1sH)(F1s))

S(396)

OC(F)(F)C(F)(F)C(F)(F)[C](F)C(F)F

249.05

397.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-464.75	136.55	55.45	69.33	83.49	86.92
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFFO) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(CsCsCsF1s)

S(397)

OC(F)(F)[C](F)C(F)(F)C(F)(F)C(F)F

249.05

398.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-457.12	135.02	56.26	69.68	83.46	86.82
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFFO) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFHH) + radical(Csj(Cs-CsF1sF1s)(F1s)(H))

S(398)

OC(F)(F)C(F)(F)C(F)(F)C(F)(F)[CH]F

249.05

399.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-187.65	100.67	34.29	41.86	49.74	51.44
Thermo group additivity estimation: group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CdCsCdF) + group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) + group(CJ2_singlet-FCs)

C4F6(399)

F[C]C(F)(F)C(F)=C(F)F

162.03

400.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-286.12	118.38	44.34	54.83	65.45	67.55
Thermo group additivity estimation: group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CdCsCdF) + group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) + group(CJ2_singlet-FCs)

C5F8(400)

F[C]C(F)(F)C(F)(F)C(F)=C(F)F

212.04

401.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-350.37	111.19	57.74	82.49	95.43	99.45
Thermo group additivity estimation: group(S4s-CCCH) + group(O2s-CS4) + group(O2s-S_nonDeH) + group(O2s-S_nonDeH) + group(CsCsCsFF) + group(Cs-CsCsCsCs) + group(CsCsCsFF) + group(CsCsCsFH) + group(CsCFFO) + ring(Cycloheptane) + radical(O2sJ-S2s) + radical(CsCsCsF1s) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F))

S(401)

F[C]1C(F)(F)OS(C(C(C1(F)F)(F)F)(F)F)(O)[O]

312.12

402.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-197.99	69.03	53.55	69.47	84.11	86.87
Thermo group additivity estimation: group(S6d-OdCCCH) + group(O2s-S_DeH) + group(O2s-S_DeH) + missing(O2d-S6d) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCsCdF) + group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) + radical(O2sJ-S6d) + radical(O2sJ-S6d)

S(402)

FC(=C(C(C(C(S(=O)([O])[O])(F)F)(F)F)(F)F)F)F

312.12

403.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-410.42	95.56	61.06	76.64	88.94	92.19
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + radical(O2sJ-S2s) + radical(Csj(Cs-CsF1sH)(F1s)(F1s))

S(403)

F[C](C(C(C(C(S(=O)(=O)[O])(F)F)(F)F)(F)F)F)F

312.12

404.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-412.38	97.49	61.08	76.34	88.72	91.95
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + radical(O2sJ-S2s) + radical(Csj(Cs-F1sF1sCs)(Cs-F1sF1sH)(F1s))

S(404)

FC([C](C(C(C(S(=O)(=O)[O])(F)F)(F)F)(F)F)F)F

312.12

405.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-368.33	90.07	54.53	69.02	77.31	79.88
Thermo group additivity estimation: group(S4d-OdOsCs) + group(O2s-S_DeH) + missing(O2d-S4d) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCsCdF) + group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) + radical(O2sJ-(S4d-OdC))

S(405)

FC(=C(C(C(C(S(=O)[O])(F)F)(F)F)(F)F)F)F

295.11

406.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-401.89	90.68	58.95	73.26	83.43	85.71
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cs-CsCsCsCs) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CdCsCdF) + group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) + radical(Cs_P)

S(406)

FC(=C(C(C([C](S(=O)(=O)O)F)(F)F)(F)F)F)F

293.12

407.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-353.27	87.26	56.19	70.13	81.35	84.49
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFH) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CdCsCdF) + group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) + radical(CsCsCsF1s)

S(407)

FC(=C(C([C](C(S(=O)(=O)O)(F)F)F)(F)F)F)F

293.12

408.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-343.22	88.49	55.36	69.39	81.25	84.33
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cds-CdsCsH) + group(CdCFF) + radical(Cdj(Cs-F1sF1sCs)(Cd-F1sF1s))

S(408)

FC(=[C]C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)F

293.12

409.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-336.61	84.68	56.43	70.51	81.46	84.67
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCFH) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + radical(Cdj(Cd-CsF1s)(F1s))

S(409)

F[C]=C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)F

293.12

410.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-415.39	89.92	58.84	73.67	84.92	87.81
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCsCdF) + group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) + radical(O2sJ-S2s)

S(410)

FC(=C(C(C(C(S(=O)(=O)[O])(F)F)(F)F)(F)F)F)F

311.11

411.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-386.97	107.87	59.59	75.77	88.92	92.48
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsC2sFFF) + group(CsJ2_singlet-CsH)

S(411)

FC([C]C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F

312.12

412.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-389.37	73.64	58.90	72.46	84.65	86.77
Thermo group additivity estimation: group(S6dd-OdCdOO) + group(O2s-S_DeH) + group(O2s-(Cds-Cd)(Cds-Cd)) + missing(O2d-S6dd) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cds-CdsCsCs) + group(CdCsCdF) + group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F))

S(412)

FOS(=C(C(C(C(=C(F)F)F)(F)F)(F)F)F)(=O)O

312.12

413.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-405.01	71.42	58.04	72.00	84.38	86.65
Thermo group additivity estimation: group(S6dd-OdCdOO) + group(O2s-CS6) + group(O2s-S_DeH) + missing(O2d-S6dd) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFFO) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CdCsCdF) + group(Cds- CdsCsCs) + group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F))

S(413)

FC(=C(C(C(OS(=C(F)F)(=O)O)(F)F)(F)F)F)F

312.12

414.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-372.74	105.97	56.01	68.02	78.90	82.75
Thermo group additivity estimation: group(S6dd-OdOdCdOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(Cds-CdsCsCs) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCsCdF) + group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F))

S(414)

FC(=C(C(C(=C(S(=O)(=O)O)F)F)(F)F)F)F

274.12

415.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-318.50	74.32	52.20	66.34	76.91	80.10
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCCF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + longDistanceInteraction_noncyclic(Cds(F)-Cds(F)) + group(CdCCF) + longDistanceInteraction_noncyclic(Cds(F)-Cds(F)) + group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F))

S(415)

FC(=C(F)F)C(=C(C(S(=O)(=O)O)(F)F)F)F

274.12

416.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-310.99	76.73	51.08	64.89	75.82	79.48
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CdCddCF) + group(CdCddFF) + group(Cdd-CdsCds)

S(416)

FC(=C=C(C(C(S(=O)(=O)O)(F)F)(F)F)F)F

274.12

417.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-298.01	76.30	52.08	65.21	75.81	79.47
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Ct-CtCs) + group(CtCF)

S(417)

FC#CC(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F

274.12

418.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-252.10	70.10	55.22	71.92	87.83	91.28
Thermo group additivity estimation: group(S6d-OdCCCH) + group(O2s-S_DeH) + group(O2s-S_DeH) + missing(O2d-S6d) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCsCdF) + group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) + radical(O2sJ-S6d)

S(418)

FC(=C(C(C(C(S(=O)(O)[O])(F)F)(F)F)(F)F)F)F

313.13

419.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-361.81	127.02	64.84	83.55	98.61	101.05
Thermo group additivity estimation: group(S4s-CCCH) + group(O2s-S_nonDeH) + group(O2s-S_nonDeH) + group(O2s-S_nonDeH) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCsCdF) + group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) + radical(O2sJ-S2s)

S(419)

FC(=C(C(C(C(S(O)(O)[O])(F)F)(F)F)(F)F)F)F

313.13

420.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-438.09	92.90	61.61	77.63	90.82	94.69
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + radical(Csj(Cs-CsF1sH)(F1s)(F1s))

S(420)

F[C](C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)F)F

313.13

421.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-440.06	94.83	61.63	77.33	90.59	94.44
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + radical(Csj(Cs-F1sF1sCs)(Cs-F1sF1sH)(F1s))

S(421)

FC([C](C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)F)F

313.13

422.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-535.76	96.89	66.46	85.03	99.71	104.29
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-CsH) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) + group(CsCFFO) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F))

S(422)

FC(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)C(F)(F)O

330.13

423.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-334.24	113.57	44.68	54.86	65.58	68.04
Thermo group additivity estimation: group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CdCsCdF) + group(CdCsCdF) + group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) + group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F))

C5F8(423)

FC(F)=C(F)C(F)(F)C(F)=C(F)F

212.04

424.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-279.65	125.53	45.29	54.67	65.20	67.20
Thermo group additivity estimation: group(CsCsCsFH) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CdCsCdF) + group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) + radical(CsCsCsF1s) + radical(Csj(Cs-CsF1sH)(F1s)(F1s))

C5F8(424)

F[C](F)[C](F)C(F)(F)C(F)=C(F)F

212.04

425.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-269.20	125.92	45.12	54.72	65.46	67.24
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cds-CdsCsH) + group(CdCFF) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s)) + radical(Cdj(Cs-F1sF1sCs)(Cd-F1sF1s))

C5F8(425)

F[C](F)C(F)(F)C(F)(F)[C]=C(F)F

212.04

426.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-262.58	122.11	46.19	55.84	65.66	67.59
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCFH) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + radical(Csj(Cs- CsF1sF1s)(F1s)(F1s)) + radical(Cdj(Cd-CsF1s)(F1s))

C5F8(426)

F[C]=C(F)C(F)(F)C(F)(F)[C](F)F

212.04

427.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-284.40	116.19	45.68	56.04	66.19	67.96
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCsFHH) + group(CdCsCdF) + group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) + radical(CsCCl_triplet)

C5F8(427)

F[C]C(F)(F)C(F)(F)C(F)=C(F)F

212.04

429.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-247.71	111.16	40.87	51.41	61.81	63.92
Thermo group additivity estimation: group(CsCFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCCF) + longDistanceInteraction_noncyclic(Cds(F)-Cds(F)) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCCF) + longDistanceInteraction_noncyclic(Cds(F)-Cds(F)) + group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) + radical(Csj(Cd-F1sCd)(F1s)(F1s))

C5F7(429)

F[C](F)C(F)=C(F)C(F)=C(F)F

193.04

430.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-236.72	114.28	40.24	49.82	59.97	62.47
Thermo group additivity estimation: group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CdCddCF) + group(CdCddFF) + group(Cdd-CdsCds) + radical(Csj(Cs-F1sF1sCd)(F1s)(F1s))

C5F7(430)

F[C](F)C(F)(F)C(F)=C=C(F)F

193.04

431.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-223.98	113.73	41.84	50.54	60.01	62.39
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Ct-CtCs) + group(CtCF) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))

C5F7(431)

FC#CC(F)(F)C(F)(F)[C](F)F

193.04

432.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-381.74	124.17	47.72	59.10	70.61	73.16
Thermo group additivity estimation: group(CsCsCsFH) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CdCsCdF) + group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) + radical(CsCsCsF1s)

C5F9(432)

F[C](C(F)(F)F)C(F)(F)C(F)=C(F)F

231.04

433.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-373.54	125.33	46.89	58.53	70.78	73.19
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(Cds-CdsCsH) + group(CdCFF) + radical(Cdj(Cs-F1sF1sCs)(Cd-F1sF1s))

C5F9(433)

FC(F)=[C]C(F)(F)C(F)(F)C(F)(F)F

231.04

434.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-366.92	121.52	47.95	59.65	70.99	73.54
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCFH) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + radical(Cdj(Cd-CsF1s)(F1s))

C5F9(434)

F[C]=C(F)C(F)(F)C(F)(F)C(F)(F)F

231.04

435.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-364.07	130.33	51.37	62.95	75.02	77.60
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFH) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + radical(Csj(Cs- CsF1sF1s)(F1s)(F1s)) + radical(Csj(Cs-CsF1sH)(F1s)(F1s))

C5HF9(435)

F[C](F)C(F)C(F)(F)C(F)(F)[C](F)F

232.05

436.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-366.03	132.26	51.39	62.65	74.79	77.36
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFH) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(Csj(Cs-F1sF1sCs)(Cs-F1sF1sH)(F1s)) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))

C5HF9(436)

F[C](F)C(F)(F)C(F)(F)[C](F)C(F)F

232.05

437.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-417.58	122.26	49.21	61.66	74.74	78.04
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCsCdF) + group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F))

C5HF9(437)

FC(F)=C(F)C(F)(F)C(F)(F)C(F)F

232.05

438.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-461.74	134.32	56.23	70.31	83.94	87.18
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFFO) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(Csj(Cs- CsF1sF1s)(F1s)(F1s))

S(438)

OC(F)(F)C(F)C(F)(F)C(F)(F)[C](F)F

249.05

440.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-352.45	103.83	41.87	53.67	66.19	69.14
Thermo group additivity estimation: group(CsCsCsFF) + group(CsCCFF) + group(CsCCFF) + group(Cds-CdsCsCs) + group(CdCFF) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + ring(methylenecyclobutane)

C5F8(440)

FC(F)=C1C(F)(F)C(F)(F)C1(F)F

212.04

441.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-303.89	115.91	41.98	52.84	65.25	68.63
Thermo group additivity estimation: group(Cs-CsCsCsH) + group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsFFH) + ring(Cs-Cs-Cs(F)(F)-Cs) + radical(Tertalkyl) + radical(Csj(Cs-CsCsH)(F1s)(F1s)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2)

C5F8(441)

F[C](F)[C]1C(F)(F)C(F)(F)C1(F)F

212.04

442.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-289.71	120.01	43.10	54.52	65.91	69.19
Thermo group additivity estimation: group(CsCCCF) + group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsCsFH) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + ring(Cs-Cs-Cs(F)(F)-Cs) + radical(Csj(Cs-CsF1sF1s)(Cs-CsF1sF1s)(F1s)_ring) + radical(Csj(Cs-F1sCsCs)(F1s)(F1s)) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F))

C5F8(442)

F[C]1C(F)(F)C(F)([C](F)F)C1(F)F

212.04

443.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-287.65	121.67	42.39	53.13	65.20	68.71
Thermo group additivity estimation: group(CsCCCF) + group(CsCsCsFF) + group(CsCsCsFH) + group(CsCsCsFF) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + ring(Cs-Cs-Cs(F)(F)-Cs) + radical(CsCsCsF1s) + radical(Csj(Cs-F1sCsCs)(F1s)(F1s)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F))

C5F8(443)

F[C](F)C1(F)[C](F)C(F)(F)C1(F)F

212.04

444.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-295.76	110.40	43.01	55.22	66.63	69.88
Thermo group additivity estimation: group(CsCCCF) + group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsFHH) + longDistanceInteraction_noncyclic(Cs(F)-Cs(F)) + ring(Cs-Cs-Cs(F)(F)-Cs) + radical(CsCCl_triplet) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F))

C5F8(444)

F[C]C1(F)C(F)(F)C(F)(F)C1(F)F

212.04

445.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-283.85	100.81	35.70	46.31	55.98	59.34
Thermo group additivity estimation: group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsCsFH) + ring(Cs-Cs-Cs(F)(F)-Cs) + radical(Csj(Cs- CsF1sF1s)(Cs-CsF1sF1s)(F1s)_ring) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2)

C4F7(445)

F[C]1C(F)(F)C(F)(F)C1(F)F

181.03

446.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-268.46	103.41	38.50	49.81	61.63	64.48
Thermo group additivity estimation: group(CsCsCsFF) + group(CsCCFF) + group(CsCCFH) + group(Cds-CdsCsCs) + group(CdCFF) + ring(methylenecyclobutane) + radical(CsCdCsF1s) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2)

C5F7(446)

F[C]1C(=C(F)F)C(F)(F)C1(F)F

193.04

447.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-247.22	107.57	39.10	49.82	60.58	63.59
Thermo group additivity estimation: group(CsCCCF) + group(CsCCFF) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CdCsCdF) + group(CdCsCdF) + ring(Cd-Cs-Cs(F)(F)-Cd) + radical(CsCsF1sF1s) + longDistanceInteraction_cyclic(Cds(F)=Cds(F)) + longDistanceInteraction_cyclic(Cds(F)=Cds(F)) + longDistanceInteraction_cyclic(Cs(F)-Cds(F)) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F))

C5F7(447)

F[C](F)C1(F)C(F)=C(F)C1(F)F

193.04

448.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-298.61	112.52	42.32	54.49	66.08	69.77
Thermo group additivity estimation: group(CsCCCF) + group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsCsFF) + group(CJ2_singlet-FCs) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) + ring(Cs-Cs-Cs(F)(F)-Cs)

C5F8(448)

F[C]C1(F)C(F)(F)C(F)(F)C1(F)F

212.04

450.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-389.76	120.49	44.58	57.69	70.74	74.93
Thermo group additivity estimation: group(CsCCCF) + group(CsCsCsFF) + group(CsCsCsFH) + group(CsCsCsFF) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + ring(Cs-Cs-Cs(F)(F)-Cs) + radical(CsCsCsF1s) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F))

C5F9(450)

F[C]1C(F)(F)C(F)(F)C1(F)C(F)(F)F

231.04

451.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-388.96	118.26	45.13	59.18	71.58	75.61
Thermo group additivity estimation: group(CsCCCF) + group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsCsFH) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + ring(Cs-Cs-Cs(F)(F)-Cs) + radical(Csj(Cs-CsF1sF1s)(Cs-CsF1sF1s)(F1s)_ring) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F))

C5F9(451)

F[C]1C(F)(F)C(F)(C(F)(F)F)C1(F)F

231.04

453.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-295.56	86.46	64.41	82.90	100.04	103.11
Thermo group additivity estimation: group(S6d-OdCCCH) + group(O2s-S_DeH) + group(O2s-S_DeH) + missing(O2d-S6d) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCsCdF) + group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) + radical(O2sJ-S6d) + radical(O2sJ-S6d)

S(453)

FC(=C(C(C(C(C(S(=O)([O])[O])(F)F)(F)F)(F)F)(F)F)F)F

362.12

454.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-507.98	112.99	71.90	90.11	104.86	108.45
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + radical(O2sJ-S2s) + radical(Csj(Cs-CsF1sH)(F1s)(F1s))

S(454)

F[C](C(C(C(C(C(S(=O)(=O)[O])(F)F)(F)F)(F)F)(F)F)F)F

362.12

455.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-465.89	107.50	65.37	82.52	93.20	96.16
Thermo group additivity estimation: group(S4d-OdOsCs) + group(O2s-S_DeH) + missing(O2d-S4d) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCsCdF) + group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) + radical(O2sJ-(S4d-OdC))

S(455)

FC(=C(C(C(C(C(S(=O)[O])(F)F)(F)F)(F)F)(F)F)F)F

345.12

457.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-499.46	108.11	69.79	86.73	99.34	101.96
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cs-CsCsCsCs) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCsCdF) + group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) + radical(Cs_P)

S(457)

FC(=C(C(C(C([C](S(=O)(=O)O)F)(F)F)(F)F)(F)F)F)F

343.13

458.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-455.84	104.69	67.03	83.60	97.26	100.74
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CdCsCdF) + group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) + radical(CsCsCsF1s)

S(458)

FC(=C(C(C([C](C(S(=O)(=O)O)(F)F)F)(F)F)(F)F)F)F

343.13

459.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-455.84	104.69	67.03	83.60	97.26	100.74
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFH) + group(Cs- CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CdCsCdF) + group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) + radical(CsCsCsF1s)

S(459)

FC(=C(C([C](C(C(S(=O)(=O)O)(F)F)(F)F)F)(F)F)F)F

343.13

460.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-463.23	100.44	66.92	84.64	98.46	102.20
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFH) + longDistanceInteraction_noncyclic(Cs(F)-Cds(F)) + group(CdCsCdF) + group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) + radical(CsCdCsF1s)

S(460)

FC(=C([C](C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)F)F)F

343.13

461.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-440.79	105.92	66.21	82.87	97.17	100.58
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cds-CdsCsH) + group(CdCFF) + radical(Cdj(Cs-F1sF1sCs)(Cd-F1sF1s))

S(461)

FC(=[C]C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)F

343.13

462.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-434.17	102.11	67.27	83.98	97.38	100.93
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCFH) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + radical(Cdj(Cd-CsF1s)(F1s))

S(462)

F[C]=C(C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)F

343.13

463.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-512.95	107.35	69.68	87.14	100.83	104.06
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCsCdF) + group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) + radical(O2sJ-S2s)

S(463)

FC(=C(C(C(C(C(S(=O)(=O)[O])(F)F)(F)F)(F)F)(F)F)F)F

361.12

464.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-484.54	125.30	70.43	89.21	104.85	108.72
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsC2sFFF) + group(CsJ2_singlet-CsH)

S(464)

FC([C]C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F

362.12

465.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-486.93	91.07	69.75	85.94	100.56	103.03
Thermo group additivity estimation: group(S6dd-OdCdOO) + group(O2s-S_DeH) + group(O2s-(Cds-Cd)(Cds-Cd)) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cds-CdsCsCs) + group(CdCsCdF) + group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F))

S(465)

FOS(=C(C(C(C(C(=C(F)F)F)(F)F)(F)F)(F)F)F)(=O)O

362.12

466.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-502.58	88.85	68.89	85.47	100.29	102.91
Thermo group additivity estimation: group(S6dd-OdCdOO) + group(O2s-CS6) + group(O2s-S_DeH) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFFO) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCsCdF) + group(Cds- CdsCsCs) + group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F))

S(466)

FC(=C(C(C(C(OS(=C(F)F)(=O)O)(F)F)(F)F)(F)F)F)F

362.12

467.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-555.62	103.70	68.33	87.06	102.26	106.57
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCdFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cds(F)) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F))

S(467)

FC(=C(C(F)(F)F)F)C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F

362.12

468.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-420.53	93.24	63.44	79.02	91.88	95.57
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCsCdF) + group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F))

S(468)

FC(=C(C(C(=C(C(S(=O)(=O)O)(F)F)F)F)(F)F)F)F

324.13

469.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-471.21	123.68	66.06	80.98	94.61	98.86
Thermo group additivity estimation: group(S6dd-OdOdCdOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(Cds-CdsCsCs) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCsCdF) + group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F))

S(469)

FC(=C(C(C(C(=C(S(=O)(=O)O)F)F)(F)F)(F)F)F)F

324.13

470.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-416.97	92.03	62.25	79.31	92.60	96.22
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCCF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + longDistanceInteraction_noncyclic(Cds(F)-Cds(F)) + group(CdCCF) + longDistanceInteraction_noncyclic(Cds(F)-Cds(F)) + group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F))

S(470)

FC(=C(C(=C(C(C(S(=O)(=O)O)(F)F)(F)F)F)F)F)F

324.13

471.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-408.56	94.17	61.93	78.35	91.74	95.73
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCddCF) + group(CdCddFF) + group(Cdd-CdsCds)

S(471)

FC(=C=C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)F)F

324.13

472.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-395.58	93.73	62.93	78.68	91.72	95.73
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Ct-CtCs) + group(CtCF)

S(472)

FC#CC(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F

324.13

473.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-349.66	87.53	66.07	85.35	103.76	107.51
Thermo group additivity estimation: group(S6d-OdCCCH) + group(O2s-S_DeH) + group(O2s-S_DeH) + missing(O2d-S6d) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCsCdF) + group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) + radical(O2sJ-S6d)

S(473)

FC(=C(C(C(C(C(S(=O)(O)[O])(F)F)(F)F)(F)F)(F)F)F)F

363.13

474.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-459.37	144.45	75.69	96.99	114.54	117.30
Thermo group additivity estimation: group(S4s-CCCH) + group(O2s-S_nonDeH) + group(O2s-S_nonDeH) + group(O2s-S_nonDeH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCsCdF) + group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) + radical(O2sJ-S2s)

S(474)

FC(=C(C(C(C(C(S(O)(O)[O])(F)F)(F)F)(F)F)(F)F)F)F

363.13

475.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-535.66	110.33	72.45	91.10	106.73	110.94
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + radical(Csj(Cs-CsF1sH)(F1s)(F1s))

S(475)

F[C](C(C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)F)F

363.13

476.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-537.62	112.26	72.47	90.80	106.50	110.70
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + radical(Csj(Cs-F1sF1sCs)(Cs-F1sF1sH)(F1s))

S(476)

FC([C](C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)F)F

363.13

477.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-633.33	114.32	77.31	98.52	115.62	120.56
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-CsH) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) + group(CsCFFO) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F))

S(477)

FC(C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)C(F)(F)O

380.14

478.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-631.86	113.68	77.82	99.33	116.44	121.14
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-CsH) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCCFO) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F))

S(478)

FC(C(C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)(F)O)F

380.14

479.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-432.71	131.28	54.74	67.83	81.29	84.16
Thermo group additivity estimation: group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CdCsCdF) + group(CdCsCdF) + group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) + group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F))

C6F10(479)

FC(F)=C(F)C(F)(F)C(F)(F)C(F)=C(F)F

262.05

480.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-381.81	142.12	56.79	68.93	81.46	83.66
Thermo group additivity estimation: group(CsCsCsFH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CdCsCdF) + group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) + radical(CsCsCsF1s) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))

C6F10(480)

F[C](F)C(F)(F)[C](F)C(F)(F)C(F)=C(F)F

262.05

481.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-381.56	143.49	56.25	68.05	80.98	83.28
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFH) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CdCsCdF) + group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) + radical(Csj(Cs-F1sF1sCs)(Cs-F1sF1sH)(F1s)) + radical(Csj(Cs-CsF1sH)(F1s)(F1s))

C6F10(481)

F[C](F)[C](F)C(F)(F)C(F)(F)C(F)=C(F)F

262.05

482.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-389.21	137.86	56.68	69.91	82.68	85.08
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFH) + longDistanceInteraction_noncyclic(Cs(F)-Cds(F)) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCsCdF) + group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) + radical(CsCdCsF1s) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))

C6F10(482)

F[C](F)C(F)(F)C(F)(F)[C](F)C(F)=C(F)F

262.05

483.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-366.76	143.35	55.97	68.19	81.37	83.50
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cds-CdsCsH) + group(CdCFF) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s)) + radical(Cdj(Cs-F1sF1sCs)(Cd-F1sF1s))

C6F10(483)

F[C](F)C(F)(F)C(F)(F)C(F)(F)[C]=C(F)F

262.05

484.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-360.15	139.54	57.03	69.31	81.57	83.85
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCFH) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + radical(Csj(Cs- CsF1sF1s)(F1s)(F1s)) + radical(Cdj(Cd-CsF1s)(F1s))

C6F10(484)

F[C]=C(F)C(F)(F)C(F)(F)C(F)(F)[C](F)F

262.05

485.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-481.59	141.13	58.10	72.35	86.48	89.46
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCdFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cds(F)) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + radical(Csj(Cs- CsF1sF1s)(F1s)(F1s))

C6F11(485)

F[C](F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)F

281.05

486.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-381.97	133.62	56.52	69.52	82.10	84.22
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFHH) + group(CdCsCdF) + group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) + radical(CsCCl_triplet)

C6F10(486)

F[C]C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)F

262.05

487.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-515.23	123.71	57.51	74.32	91.26	95.20
Thermo group additivity estimation: group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsCsFH) + ring(Cyclohexane) + radical(CsCsCsF1s) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2)

C6F11(487)

F[C]1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F

281.05

489.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-342.70	129.57	51.41	64.22	76.77	79.19
Thermo group additivity estimation: group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCCF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + longDistanceInteraction_noncyclic(Cds(F)-Cds(F)) + group(CdCCF) + longDistanceInteraction_noncyclic(Cds(F)-Cds(F)) + group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) + radical(Csj(Cs-F1sF1sCd)(F1s)(F1s))

C6F9(489)

F[C](F)C(F)(F)C(F)=C(F)C(F)=C(F)F

243.05

490.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-350.32	128.39	51.43	64.28	77.06	79.77
Thermo group additivity estimation: group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCCFH) + longDistanceInteraction_noncyclic(Cs(F)-Cds(F)) + group(CdCsCdF) + group(CdCsCdF) + group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) + group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) + radical(CsCdCsF1s)

C6F9(490)

F[C](C(F)=C(F)F)C(F)(F)C(F)=C(F)F

243.05

491.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-334.53	131.59	51.69	63.66	75.95	78.64
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCddCF) + group(CdCddFF) + group(Cdd-CdsCds) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))

C6F9(491)

F[C](F)C(F)(F)C(F)(F)C(F)=C=C(F)F

243.05

492.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-321.55	131.16	52.69	64.02	75.92	78.65
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Ct-CtCs) + group(CtCF) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))

C6F9(492)

FC#CC(F)(F)C(F)(F)C(F)(F)[C](F)F

243.05

493.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-486.51	142.11	58.70	72.64	86.68	89.36
Thermo group additivity estimation: group(CsCsCsFH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + group(CdCsCdF) + group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) + radical(CsCsCsF1s)

C6F11(493)

F[C](C(F)(F)C(F)=C(F)F)C(F)(F)C(F)(F)F

281.05

494.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-493.55	137.27	58.44	73.73	88.00	91.03
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFH) + longDistanceInteraction_noncyclic(Cs(F)-Cds(F)) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CdCsCdF) + group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) + radical(CsCdCsF1s)

C6F11(494)

F[C](C(F)=C(F)F)C(F)(F)C(F)(F)C(F)(F)F

281.05

495.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-482.89	141.84	58.01	71.85	86.36	89.28
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsCsFH) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CdCsCdF) + group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) + radical(Csj(Cs-F1sF1sCs)(Cs-F1sF1sF1s)(F1s))

C6F11(495)

F[C](C(F)(F)F)C(F)(F)C(F)(F)C(F)=C(F)F

281.05

496.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-471.10	142.76	57.73	72.01	86.69	89.44
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(Cds-CdsCsH) + group(CdCFF) + radical(Cdj(Cs-F1sF1sCs)(Cd-F1sF1s))

C6F11(496)

FC(F)=[C]C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

281.05

497.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-464.48	138.95	58.79	73.13	86.90	89.79
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCFH) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + radical(Cdj(Cd-CsF1s)(F1s))

C6F11(497)

F[C]=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

281.05

498.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-461.64	147.76	62.21	76.43	90.93	93.86
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + radical(Csj(Cs- CsF1sF1s)(F1s)(F1s)) + radical(Csj(Cs-CsF1sH)(F1s)(F1s))

S(498)

F[C](F)C(F)C(F)(F)C(F)(F)C(F)(F)[C](F)F

282.05

499.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-463.60	149.69	62.23	76.13	90.70	93.62
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(Csj(Cs-F1sF1sCs)(Cs-F1sF1sH)(F1s)) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))

S(499)

F[C](F)C(F)(F)C(F)(F)C(F)(F)[C](F)C(F)F

282.05

500.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-515.15	139.69	60.05	75.13	90.65	94.30
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCsCdF) + group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F))

S(500)

FC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)F

282.05

501.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-559.30	151.75	67.07	83.79	99.85	103.43
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFFO) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(Csj(Cs- CsF1sF1s)(F1s)(F1s))

S(501)

OC(F)(F)C(F)C(F)(F)C(F)(F)C(F)(F)[C](F)F

299.06

502.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-557.84	151.11	67.59	84.61	100.67	104.03
Thermo group additivity estimation: group(O2s-CsH) + group(CsCCFO) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(Csj(Cs- CsF1sF1s)(F1s)(F1s))

S(502)

OC(F)(C(F)F)C(F)(F)C(F)(F)C(F)(F)[C](F)F

299.06

503.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-478.31	115.34	51.03	67.24	82.75	86.73
Thermo group additivity estimation: group(CsCsCsFF) + group(CsCsCsFF) + group(CsCCFF) + group(CsCCFF) + group(Cds-CdsCsCs) + group(CdCFF) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + ring(methylenecyclopentane)

C6F10(503)

FC(F)=C1C(F)(F)C(F)(F)C(F)(F)C1(F)F

262.05

504.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-426.28	128.79	52.55	66.57	81.15	85.36
Thermo group additivity estimation: group(Cs-CsCsCsH) + group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsFFH) + ring(Cyclopentane) + radical(Tertalkyl) + radical(Csj(Cs-CsCsH)(F1s)(F1s)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2)

C6F10(504)

F[C](F)[C]1C(F)(F)C(F)(F)C(F)(F)C1(F)F

262.05

505.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-413.17	134.69	53.02	66.89	81.08	85.31
Thermo group additivity estimation: group(CsCCCF) + group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsCsFH) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + ring(Cyclopentane) + radical(CsCsCsF1s) + radical(Csj(Cs-F1sCsCs)(F1s)(F1s)) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2)

C6F10(505)

F[C]1C(F)(F)C(F)(F)C(F)([C](F)F)C1(F)F

262.05

506.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-410.03	134.55	52.96	66.86	81.10	85.43
Thermo group additivity estimation: group(CsCCCF) + group(CsCsCsFF) + group(CsCsCsFH) + group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + ring(Cyclopentane) + radical(CsCsCsF1s) + radical(Csj(Cs-F1sCsCs)(F1s)(F1s)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2)

C6F10(506)

F[C](F)C1(F)[C](F)C(F)(F)C(F)(F)C1(F)F

262.05

507.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-418.15	123.29	53.58	68.95	82.53	86.60
Thermo group additivity estimation: group(CsCCCF) + group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsFHH) + longDistanceInteraction_noncyclic(Cs(F)-Cs(F)) + ring(Cyclopentane) + radical(CsCCl_triplet) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2)

C6F10(507)

F[C]C1(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F

262.05

508.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-394.32	114.92	47.66	63.32	78.22	82.02
Thermo group additivity estimation: group(CsCsCsFF) + group(CsCsCsFF) + group(CsCCFF) + group(CsCCFH) + group(Cds-CdsCsCs) + group(CdCFF) + ring(methylenecyclopentane) + radical(CsCdCsF1s) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2)

C6F9(508)

F[C]1C(=C(F)F)C(F)(F)C(F)(F)C1(F)F

243.05

509.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-370.65	120.20	49.37	63.05	76.37	79.67
Thermo group additivity estimation: group(CsCCCF) + group(CsCsCsFF) + group(CsCCFF) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CdCsCdF) + group(CdCsCdF) + ring(Cyclopentene) + radical(CsCsF1sF1s) + longDistanceInteraction_cyclic(Cds(F)=Cds(F)) + longDistanceInteraction_cyclic(Cds(F)=Cds(F)) + longDistanceInteraction_cyclic(Cs(F)-Cds(F)) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2)

C6F9(509)

F[C](F)C1(F)C(F)=C(F)C(F)(F)C1(F)F

243.05

510.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-369.96	120.27	48.95	62.05	75.85	78.93
Thermo group additivity estimation: group(CsCCCF) + group(CsCCFF) + group(CsCCFF) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CdCsCdF) + group(CdCsCdF) + ring(Cyclopentene) + radical(Csj(Cs-F1sCsCs)(F1s)(F1s)) + longDistanceInteraction_cyclic(Cds(F)=Cds(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_cyclic(Cds(F)=Cds(F))

C6F9(510)

F[C](F)C1(F)C(F)(F)C(F)=C(F)C1(F)F

243.05

511.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-421.00	125.40	52.89	68.22	81.99	86.48
Thermo group additivity estimation: group(CsCCCF) + group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsCsFF) + group(CJ2_singlet-FCs) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + ring(Cyclopentane)

C6F10(511)

F[C]C1(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F

262.05

513.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-512.15	133.38	55.15	71.42	86.64	91.65
Thermo group additivity estimation: group(CsCCCF) + group(CsCsCsFF) + group(CsCsCsFH) + group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + ring(Cyclopentane) + radical(CsCsCsF1s) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2)

C6F11(513)

F[C]1C(F)(F)C(F)(F)C(F)(F)C1(F)C(F)(F)F

281.05

514.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-512.42	132.94	55.06	71.57	86.72	91.77
Thermo group additivity estimation: group(CsCCCF) + group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsCsFH) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + ring(Cyclopentane) + radical(CsCsCsF1s) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2)

C6F11(514)

F[C]1C(F)(F)C(F)(F)C(F)(C(F)(F)F)C1(F)F

281.05

516.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-247.03	52.12	38.49	48.22	55.18	57.93
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CdCsCdF) + group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F))

S(516)

FC(=C(C(S(=O)(=O)O)(F)F)F)F

212.10

517.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-255.00	96.02	48.11	66.22	83.40	85.44
Thermo group additivity estimation: group(S4s-CCCH) + group(O2s-CS4) + group(O2s-S_nonDeH) + group(O2s-S_nonDeH) + group(Cs-CsCsCsCs) + group(CsCsCsFF) + group(CsCsCsFH) + group(CsCFFO) + ring(Cyclohexane) + radical(O2sJ-S2s) + radical(CsCsCsF1s) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)-Cs(F))

S(517)

F[C]1C(F)(F)OS(C(C1(F)F)(F)F)(O)[O]

262.11

518.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-100.42	51.60	42.69	56.00	68.20	70.59
Thermo group additivity estimation: group(S6d-OdCCCH) + group(O2s-S_DeH) + group(O2s-S_DeH) + missing(O2d-S6d) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CdCsCdF) + group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) + radical(O2sJ-S6d) + radical(O2sJ-S6d)

S(518)

FC(=C(C(C(S(=O)([O])[O])(F)F)(F)F)F)F

262.11

519.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-312.85	78.13	50.22	63.18	73.02	75.95
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFH) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + radical(O2sJ-S2s) + radical(Csj(Cs-CsF1sH)(F1s)(F1s))

S(519)

F[C](C(C(C(S(=O)(=O)[O])(F)F)(F)F)F)F

262.11

520.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-314.81	80.06	50.23	62.86	72.80	75.70
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFH) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + radical(O2sJ-S2s) + radical(Csj(Cs-F1sF1sCs)(Cs-F1sF1sH)(F1s))

S(520)

FC([C](C(C(S(=O)(=O)[O])(F)F)(F)F)F)F

262.11

521.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-270.76	72.64	43.71	55.50	61.43	63.60
Thermo group additivity estimation: group(S4d-OdOsCs) + group(O2s-S_DeH) + missing(O2d-S4d) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CdCsCdF) + group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) + radical(O2sJ-(S4d-OdC))

S(521)

FC(=C(C(C(S(=O)[O])(F)F)(F)F)F)F

245.10

522.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-299.32	73.25	48.11	59.79	67.51	69.46
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(Cs-CsCsCsCs) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CdCsCdF) + group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) + radical(Cs_P)

S(522)

FC(=C(C([C](S(=O)(=O)O)F)(F)F)F)F

243.11

523.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-245.66	71.06	44.52	55.94	65.33	68.08
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cds-CdsCsH) + group(CdCFF) + radical(Cdj(Cs-F1sF1sCs)(Cd-F1sF1s))

S(523)

FC(=[C]C(C(S(=O)(=O)O)(F)F)(F)F)F

243.11

524.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-239.04	67.25	45.59	57.04	65.55	68.42
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCFH) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + radical(Cdj(Cd-CsF1s)(F1s))

S(524)

F[C]=C(C(C(S(=O)(=O)O)(F)F)(F)F)F

243.11

525.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-317.82	72.49	47.99	60.21	69.00	71.56
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CdCsCdF) + group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) + radical(O2sJ-S2s)

S(525)

FC(=C(C(C(S(=O)(=O)[O])(F)F)(F)F)F)F

261.10

526.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-289.41	90.44	48.74	62.30	73.00	76.22
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsC2sFFF) + group(CsJ2_singlet-CsH)

S(526)

FC(C(S(=O)(=O)O)(F)F)([C]C(F)(F)F)F

262.11

527.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-290.90	55.93	48.85	59.49	68.95	70.66
Thermo group additivity estimation: group(S6dd-OdCdOO) + group(O2s-S_DeH) + group(O2s-(Cds-Cd)(Cds-Cd)) + missing(O2d-S6dd) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(Cds-CdsCsCs) + group(CdCsCdF) + group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F))

S(527)

FOS(=C(C(C(=C(F)F)F)(F)F)F)(=O)O

262.11

528.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-306.54	53.71	47.99	59.03	68.67	70.54
Thermo group additivity estimation: group(S6dd-OdCdOO) + group(O2s-CS6) + group(O2s-S_DeH) + missing(O2d-S6dd) + group(CsCFFO) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CdCsCdF) + group(Cds- CdsCsCs) + group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F))

S(528)

FC(=C(C(OS(=C(F)F)(=O)O)(F)F)F)F

262.11

529.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-359.58	68.56	47.44	60.61	70.65	74.19
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCdFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cds(F)) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F))

S(529)

FC(=C(C(F)(F)F)F)C(S(=O)(=O)O)(F)F

262.11

530.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-270.71	87.04	44.78	55.28	63.97	67.24
Thermo group additivity estimation: group(S6dd-OdOdCdOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(Cds-CdsCsCs) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCCF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + longDistanceInteraction_noncyclic(Cds(F)-Cds(F)) + group(CdCCF) + longDistanceInteraction_noncyclic(Cds(F)-Cds(F)) + group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F))

S(530)

FC(=C(F)F)C(=C(S(=O)(=O)O)F)F

224.11

531.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-212.52	59.02	41.03	51.91	60.13	63.36
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CdCddCF) + group(CdCddFF) + group(Cdd-CdsCds)

S(531)

FC(=C=C(F)F)C(S(=O)(=O)O)(F)F

224.11

532.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-200.44	58.87	41.24	51.73	59.90	63.21
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Ct-CtCs) + group(CtCF)

S(532)

FC#CC(C(S(=O)(=O)O)(F)F)(F)F

224.11

533.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-154.53	52.67	44.36	58.46	71.91	75.00
Thermo group additivity estimation: group(S6d-OdCCCH) + group(O2s-S_DeH) + group(O2s-S_DeH) + missing(O2d-S6d) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CdCsCdF) + group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) + radical(O2sJ-S6d)

S(533)

FC(=C(C(C(S(=O)(O)[O])(F)F)(F)F)F)F

263.12

534.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-264.24	109.59	53.98	70.08	82.71	84.77
Thermo group additivity estimation: group(S4s-CCCH) + group(O2s-S_nonDeH) + group(O2s-S_nonDeH) + group(O2s-S_nonDeH) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CdCsCdF) + group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) + radical(O2sJ-S2s)

S(534)

FC(=C(C(C(S(O)(O)[O])(F)F)(F)F)F)F

263.12

535.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-340.53	75.47	50.76	64.17	74.89	78.44
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFH) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + radical(Csj(Cs-CsF1sH)(F1s)(F1s))

S(535)

F[C](C(C(C(S(=O)(=O)O)(F)F)(F)F)F)F

263.12

536.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-342.49	77.40	50.78	63.85	74.67	78.19
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFH) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + radical(Csj(Cs-F1sF1sCs)(Cs-F1sF1sH)(F1s))

S(536)

FC([C](C(C(S(=O)(=O)O)(F)F)(F)F)F)F

263.12

537.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-438.20	79.46	55.61	71.55	83.80	88.02
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-CsH) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFH) + group(CsCFFO) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F))

S(537)

FC(C(C(S(=O)(=O)O)(F)F)(F)F)C(F)(F)O

280.13

538.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-436.73	78.82	56.13	72.39	84.62	88.61
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-CsH) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCCFO) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F))

S(538)

FC(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)O)F

280.13

539.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-231.97	97.09	32.69	41.01	49.50	52.14
Thermo library: CHOF_G4

C4F6(539)

FC(F)=C(F)C(F)=C(F)F

162.03

540.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-173.54	108.52	33.58	41.46	49.61	51.56
Thermo library: CHOF_G4 + radical(Csj(Cs-F1sF1sCd)(F1s)(F1s)) + radical(Cdj(Cs-F1sF1sCs)(Cd-F1sF1s))

C4F6(540)

F[C](F)C(F)(F)[C]=C(F)F

162.03

541.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-165.51	104.94	34.90	42.28	49.68	51.55
Thermo library: CHOF_G4 + radical(Csj(Cs-F1sF1sCd)(F1s)(F1s)) + radical(Cdj(Cd- CsF1s)(F1s))

C4F6(541)

F[C]=C(F)C(F)(F)[C](F)F

162.03

542.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-181.88	99.21	35.54	42.62	50.37	51.52
Thermo library: CHOF_G4 + radical(CsCCl_triplet)

C4F6(542)

F[C]C(F)(F)C(F)=C(F)F

162.03

543.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-143.19	98.04	29.37	36.57	45.19	47.19
Thermo library: CHOF_G4

C4F5(543)

FC(F)=[C]C(F)=C(F)F

143.03

544.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-126.43	96.17	30.62	37.28	44.46	46.55
Thermo library: CHOF_G4

C4F5(544)

FC#CC(F)(F)[C](F)F

143.03

545.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-278.10	106.38	35.48	44.94	55.02	57.49
Thermo library: CHOF_G4

C4F7(545)

FC(F)=[C]C(F)(F)C(F)(F)F

181.03

546.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-270.42	104.65	37.42	46.26	55.06	57.35
Thermo library: CHOF_G4

C4F7(546)

F[C]=C(F)C(F)(F)C(F)(F)F

181.03

547.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-263.59	112.81	40.61	49.41	58.84	61.36
Thermo library: CHOF_G4 + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s)) + radical(Csj(Cs- CsF1sH)(F1s)(F1s))

C4HF7(547)

F[C](F)C(F)C(F)(F)[C](F)F

182.04

548.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-265.55	114.73	40.62	49.11	58.61	61.13
Thermo library: CHOF_G4 + radical(Csj(Cs-F1sF1sCs)(Cs-F1sF1sH)(F1s)) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))

C4HF7(548)

F[C](F)C(F)(F)[C](F)C(F)F

182.04

550.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-364.17	116.88	45.38	56.84	68.02	70.92
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCFFO) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + radical(Csj(Cs- CsF1sF1s)(F1s)(F1s))

S(550)

OC(F)(F)C(F)C(F)(F)[C](F)F

199.05

551.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-362.71	116.25	45.90	57.67	68.84	71.51
Thermo group additivity estimation: group(O2s-CsH) + group(CsCCFO) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + radical(Csj(Cs- CsF1sF1s)(F1s)(F1s))

S(551)

OC(F)(C(F)F)C(F)(F)[C](F)F

199.05

552.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-222.21	92.20	31.41	40.76	50.20	53.03
Thermo group additivity estimation: group(CsCCFF) + group(CsCCFF) + group(Cds- CdsCsCs) + group(CdCFF) + longDistanceInteraction_cyclic(3ring-Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(3ring-Cs(F)2-Cs(F)2) + ring(Cs-Cs(F)(F)-Cd(Cd))

C4F6(552)

FC(F)=C1C(F)(F)C1(F)F

162.03

553.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-180.29	100.41	32.72	40.62	50.05	52.58
Thermo group additivity estimation: group(Cs-CsCsCsH) + group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsFFH) + ring(Cs(F)(F)-Cs(C)-Cs) + radical(Tertalkyl) + radical(Csj(Cs-CsCsH)(F1s)(F1s)_1959_ring) + longDistanceInteraction_cyclic(3ring-Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(3ring-Cs(F)2-Cs(F)2)

C4F6(553)

F[C](F)[C]1C(F)(F)C1(F)F

162.03

554.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-158.30	103.00	33.30	42.23	51.03	53.49
Thermo group additivity estimation: group(CsCCCF) + group(CsCsCsFF) + group(CsCsCsFH) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + ring(Cs(F)(F)-Cs(C)-Cs) + radical(Csj(Cs-F1sCsCs)(Cs-CsF1sF1s)(F1s)_ring) + radical(Csj(Cs-F1sCsCs)(F1s)(F1s)_1977_ring) + longDistanceInteraction_cyclic(3ring-Cs(F)2-Cs(F)) + longDistanceInteraction_cyclic(3ring-Cs(F)2-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)-Cs(F))

C4F6(554)

F[C](F)C1(F)[C](F)C1(F)F

162.03

555.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-164.82	96.60	32.96	41.48	50.84	53.18
Thermo group additivity estimation: group(CsCCCF) + group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsFHH) + longDistanceInteraction_noncyclic(Cs(F)-Cs(F)) + ring(Cs(F)(F)-Cs(C)-Cs) + radical(CsCCl_triplet) + longDistanceInteraction_cyclic(3ring-Cs(F)2-Cs(F)) + longDistanceInteraction_cyclic(3ring-Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(3ring-Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(3ring-Cs(F)2-Cs(F))

C4F6(555)

F[C]C1(F)C(F)(F)C1(F)F

162.03

556.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-148.39	85.49	25.91	32.97	40.13	42.01
Thermo library: CHOF_G4

C3F5(556)

F[C]1C(F)(F)C1(F)F

131.02

557.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-133.95	92.61	29.31	37.12	45.05	47.51
Thermo library: CHOF_G4

C4F5(557)

F[C](F)C1=C(F)C1(F)F

143.03

558.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-116.22	93.16	28.86	37.00	45.03	47.50
Thermo library: CHOF_G4

C4F5(558)

F[C](F)C1(F)C(F)=C1F

143.03

559.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-169.81	98.41	32.62	41.24	50.07	52.38
Thermo group additivity estimation: group(CsCCCF) + group(CsCsCsFF) + group(CsCsCsFF) + group(CJ2_singlet-FCs) + longDistanceInteraction_cyclic(3ring- Cs(F)2-Cs(F)) + longDistanceInteraction_cyclic(3ring-Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(3ring-Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(3ring-Cs(F)2-Cs(F)) + ring(Cs-Cs(F)(F)-Cs)

C4F6(559)

F[C]C1(F)C(F)(F)C1(F)F

162.03

560.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-285.76	102.07	34.47	43.46	54.65	57.79
Thermo group additivity estimation: group(Cs-CsCsCsH) + group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsFFF) + ring(Cs(F)(F)-Cs(C)-Cs) + radical(Tertalkyl) + longDistanceInteraction_cyclic(3ring-Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(3ring-Cs(F)2-Cs(F)2)

C4F7(560)

FC(F)(F)[C]1C(F)(F)C1(F)F

181.03

561.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-259.26	102.43	35.17	45.51	55.66	58.92
Thermo group additivity estimation: group(CsCCCF) + group(CsCsCsFF) + group(CsCsCsFH) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + ring(Cs(F)(F)-Cs(C)-Cs) + radical(Csj(Cs-F1sCsCs)(Cs-CsF1sF1s)(F1s)_ring) + longDistanceInteraction_cyclic(3ring-Cs(F)2-Cs(F)) + longDistanceInteraction_cyclic(3ring-Cs(F)2-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)-Cs(F))

C4F7(561)

F[C]1C(F)(F)C1(F)C(F)(F)F

181.03

562.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-302.87	102.29	36.67	47.64	59.68	63.53
Thermo group additivity estimation: group(CsCCCF) + group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_cyclic(3ring-Cs(F)2-Cs(F)) + longDistanceInteraction_cyclic(3ring-Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(3ring-Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(3ring-Cs(F)2-Cs(F)) + ring(Cs(F)(F)-Cs(C)-Cs)

C4HF7(562)

FC(F)C1(F)C(F)(F)C1(F)F

182.04

563.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-514.85	162.13	61.96	78.35	94.37	97.58
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CsC2sFFF) + group(CsJ2_singlet-CsH)

C6F12(563)

FC(F)(F)[C]C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

300.04

564.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-585.93	140.54	59.86	76.18	91.79	95.42
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CsCdFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cds(F)) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F))

C6F12(564)

FC(=C(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F

300.04

565.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-446.80	131.38	53.63	67.23	81.07	84.29
Thermo group additivity estimation: group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCdFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cds(F)) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCsCdF) + group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F))

C6F10(565)

FC(F)=C(F)C(F)(F)C(F)=C(F)C(F)(F)F

262.05

566.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-446.32	129.93	53.30	68.11	82.00	85.02
Thermo group additivity estimation: group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cds(F)) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCCF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + longDistanceInteraction_noncyclic(Cds(F)-Cds(F)) + group(CdCCF) + longDistanceInteraction_noncyclic(Cds(F)-Cds(F)) + group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F))

C6F10(566)

FC(F)=C(F)C(F)=C(F)C(F)(F)C(F)(F)F

262.05

567.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-438.87	131.00	53.45	67.49	81.27	84.59
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CdCddCF) + group(CdCddFF) + group(Cdd-CdsCds)

C6F10(567)

FC(F)=C=C(F)C(F)(F)C(F)(F)C(F)(F)F

262.05

568.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-425.89	130.56	54.45	67.83	81.24	84.59
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(Ct-CtCs) + group(CtCF)

C6F10(568)

FC#CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

262.05

569.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-565.97	147.17	63.97	80.25	96.25	99.80
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + radical(Csj(Cs- CsF1sH)(F1s)(F1s))

S(569)

F[C](F)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

301.05

570.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-567.93	149.09	63.99	79.95	96.02	99.56
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + radical(Csj(Cs-F1sF1sCs)(Cs-F1sF1sH)(F1s))

S(570)

F[C](C(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

301.05

571.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-663.64	151.15	68.83	87.62	105.16	109.39
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFFO) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2)

S(571)

OC(F)(F)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

318.06

572.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-662.18	150.52	69.35	88.45	105.97	109.99
Thermo group additivity estimation: group(O2s-CsH) + group(CsCCFO) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2)

S(572)

OC(F)(C(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

318.06

573.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-244.57	83.98	29.12	36.90	45.44	47.61
Thermo library: CHOF_G4

C3F6(573)

FC1(F)C(F)(F)C1(F)F

150.02

574.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-330.46	97.95	35.87	47.61	59.46	63.81
Thermo group additivity estimation: group(CsCsCsFH) + group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsCsFF) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) + ring(Cs-Cs-Cs(F)(F)-Cs)

C4HF7(574)

FC1C(F)(F)C(F)(F)C1(F)F

182.04

575.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-369.83	130.88	51.61	63.08	75.03	77.45
Thermo group additivity estimation: group(CsCCCF) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + radical(Csj(Cs-F1sCsCs)(F1s)(F1s)) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))

C5HF9(575)

F[C](F)C(F)(F)C(F)([C](F)F)C(F)F

232.05

576.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-351.38	113.16	42.95	55.18	69.29	73.50
Thermo group additivity estimation: group(Cs-CsCsCsH) + group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsFFH) + ring(Cs-Cs-Cs(F)(F)-Cs) + radical(Tertalkyl) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2)

C5HF8(576)

FC(F)[C]1C(F)(F)C(F)(F)C1(F)F

213.05

577.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-335.81	118.58	42.87	55.72	69.43	73.99
Thermo group additivity estimation: group(CsCCCF) + group(CsCsCsFF) + group(CsCsCsFH) + group(CsCsCsFF) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + ring(Cs-Cs-Cs(F)(F)-Cs) + radical(CsCsCsF1s) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F))

C5HF8(577)

F[C]1C(F)(F)C(F)(F)C1(F)C(F)F

213.05

578.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-337.87	116.92	43.57	57.13	70.14	74.46
Thermo group additivity estimation: group(CsCCCF) + group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsCsFH) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + ring(Cs-Cs-Cs(F)(F)-Cs) + radical(Csj(Cs-CsF1sF1s)(Cs-CsF1sF1s)(F1s)_ring) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F))

C5HF8(578)

F[C]1C(F)(F)C(F)(C(F)F)C1(F)F

213.05

579.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-338.00	113.51	45.11	57.54	70.24	74.13
Thermo group additivity estimation: group(CsCCCF) + group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsFHH) + longDistanceInteraction_noncyclic(Cs(F)-Cs(F)) + ring(Cs-Cs-Cs(F)(F)-Cs) + radical(Csj(Cs-F1sCsCs)(F1s)(H)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F))

C5HF8(579)

F[CH]C1(F)C(F)(F)C(F)(F)C1(F)F

213.05

580.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-306.77	103.90	38.93	51.25	64.21	67.99
Thermo group additivity estimation: group(CsCCFF) + group(CsCCFF) + group(CsCFFH) + group(Cds-CdsCsCs) + group(CdCsCdF) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + ring(Cd-Cs-Cs(F)(F)-Cd)

C5HF7(580)

FC1=C(C(F)F)C(F)(F)C1(F)F

194.05

581.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-304.73	100.73	39.89	51.66	64.56	68.13
Thermo group additivity estimation: group(CsCsCsFF) + group(CsCCFF) + group(CsCCFF) + group(Cds-CdsCsCs) + group(CdCFH) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + ring(methylenecyclobutane)

C5HF7(581)

FC=C1C(F)(F)C(F)(F)C1(F)F

194.05

582.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-295.63	104.92	39.43	51.70	64.33	68.42
Thermo group additivity estimation: group(CsCCCF) + group(CsCCFF) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CdCsCdF) + group(CdCsCdF) + longDistanceInteraction_cyclic(Cds(F)=Cds(F)) + longDistanceInteraction_cyclic(Cds(F)=Cds(F)) + longDistanceInteraction_cyclic(Cs(F)-Cds(F)) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) + ring(Cd-Cs-Cs(F)(F)-Cd)

C5HF7(582)

FC1=C(F)C(F)(C(F)F)C1(F)F

194.05

583.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-269.03	98.48	30.00	37.82	47.63	50.36
Thermo library: CHOF_G4

C3HF6(583)

F[C](C(F)F)C(F)(F)F

151.03

584.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-269.69	94.89	30.92	39.52	48.10	50.83
Thermo library: CHOF_G4

C3HF6(584)

F[CH]C(F)(F)C(F)(F)F

151.03

585.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-231.74	85.42	26.75	34.42	42.93	45.58
Thermo library: CHOF_G4

C3HF5(585)

FC=C(F)C(F)(F)F

132.03

586.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-219.25	88.90	27.21	33.83	42.54	45.36
Thermo library: CHOF_G4

C3HF5(586)

FC(F)=C(F)C(F)F

132.03

587.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-370.23	114.40	42.70	52.14	63.79	66.93
Thermo library: CHOF_G4

C4HF8(587)

F[C](C(F)F)C(F)(F)C(F)(F)F

201.04

588.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-369.87	113.10	43.68	53.63	64.06	67.17
Thermo library: CHOF_G4

C4HF8(588)

F[C](C(F)(F)F)C(F)(F)C(F)F

201.04

589.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-368.86	112.34	42.33	53.31	64.15	67.33
Thermo library: CHOF_G4

C4HF8(589)

F[CH]C(F)(F)C(F)(F)C(F)(F)F

201.04

590.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-329.07	104.05	36.79	46.81	58.35	61.85
Thermo library: CHOF_G4

C4HF7(590)

FC(=C(F)C(F)(F)F)C(F)F

182.04

591.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-332.04	102.57	38.03	48.13	58.91	61.99
Thermo library: CHOF_G4

C4HF7(591)

FC=C(F)C(F)(F)C(F)(F)F

182.04

592.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-452.85	110.83	46.44	61.36	75.33	80.55
Thermo group additivity estimation: group(CsCsCsFH) + group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsCsFF) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + ring(Cyclopentane)

C5HF9(592)

FC1C(F)(F)C(F)(F)C(F)(F)C1(F)F

232.05

593.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-472.01	146.27	62.89	77.41	91.46	94.13
Thermo group additivity estimation: group(CsCCCF) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + radical(Csj(Cs- CsF1sF1s)(F1s)(F1s)) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))

S(593)

F[C](F)C(F)(F)C(F)(C(F)F)C(F)(F)[C](F)F

282.05

594.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-467.39	148.31	62.45	76.56	90.94	93.71
Thermo group additivity estimation: group(CsCCCF) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(Csj(Cs-F1sCsCs)(F1s)(F1s)) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))

S(594)

F[C](F)C(F)(F)C(F)(F)C(F)([C](F)F)C(F)F

282.05

595.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-473.76	126.04	53.53	68.92	85.18	90.22
Thermo group additivity estimation: group(Cs-CsCsCsH) + group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsFFH) + ring(Cyclopentane) + radical(Tertalkyl) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2)

S(595)

FC(F)[C]1C(F)(F)C(F)(F)C(F)(F)C1(F)F

263.06

596.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-458.20	131.46	53.44	69.45	85.33	90.71
Thermo group additivity estimation: group(CsCCCF) + group(CsCsCsFF) + group(CsCsCsFH) + group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + ring(Cyclopentane) + radical(CsCsCsF1s) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2)

S(596)

F[C]1C(F)(F)C(F)(F)C(F)(F)C1(F)C(F)F

263.06

597.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-461.34	131.60	53.50	69.48	85.31	90.59
Thermo group additivity estimation: group(CsCCCF) + group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsCsFH) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + ring(Cyclopentane) + radical(CsCsCsF1s) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2)

S(597)

F[C]1C(F)(F)C(F)(F)C(F)(C(F)F)C1(F)F

263.06

598.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-460.38	126.39	55.68	71.28	86.13	90.86
Thermo group additivity estimation: group(CsCCCF) + group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsFHH) + longDistanceInteraction_noncyclic(Cs(F)-Cs(F)) + ring(Cyclopentane) + radical(Csj(Cs-F1sCsCs)(F1s)(H)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2)

S(598)

F[CH]C1(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F

263.06

599.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-430.20	116.53	49.20	64.47	80.00	84.07
Thermo group additivity estimation: group(CsCsCsFF) + group(CsCCFF) + group(CsCCFF) + group(CsCFFH) + group(Cds-CdsCsCs) + group(CdCsCdF) + longDistanceInteraction_cyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + ring(Cyclopentene)

C6HF9(599)

FC1=C(C(F)F)C(F)(F)C(F)(F)C1(F)F

244.06

600.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-430.59	112.24	49.05	65.20	81.14	85.69
Thermo group additivity estimation: group(CsCsCsFF) + group(CsCsCsFF) + group(CsCCFF) + group(CsCCFF) + group(Cds-CdsCsCs) + group(CdCFH) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + ring(methylenecyclopentane)

C6HF9(600)

FC=C1C(F)(F)C(F)(F)C(F)(F)C1(F)F

244.06

601.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-419.06	117.54	49.69	64.92	80.11	84.51
Thermo group additivity estimation: group(CsCCCF) + group(CsCsCsFF) + group(CsCCFF) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CdCsCdF) + group(CdCsCdF) + longDistanceInteraction_cyclic(Cds(F)=Cds(F)) + longDistanceInteraction_cyclic(Cds(F)=Cds(F)) + longDistanceInteraction_cyclic(Cs(F)-Cds(F)) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + ring(Cyclopentene)

C6HF9(601)

FC1=C(F)C(F)(C(F)F)C(F)(F)C1(F)F

244.06

602.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-418.12	117.18	49.43	64.68	80.06	84.24
Thermo group additivity estimation: group(CsCCCF) + group(CsCCFF) + group(CsCCFF) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CdCsCdF) + group(CdCsCdF) + longDistanceInteraction_cyclic(Cds(F)=Cds(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_cyclic(Cds(F)=Cds(F)) + ring(Cyclopentene)

C6HF9(602)

FC1=C(F)C(F)(F)C(F)(C(F)F)C1(F)F

244.06

603.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-175.98	88.69	24.69	31.48	38.90	40.90
Thermo library: CHOF_G4

C3F5(603)

FC(F)=[C]C(F)(F)F

131.02

604.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-169.26	87.25	26.19	32.64	39.23	41.00
Thermo library: CHOF_G4

C3F5(604)

F[C]=C(F)C(F)(F)F

131.02

605.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-213.76	108.14	29.01	37.55	46.20	48.44
Thermo group additivity estimation: group(CsC2sFFF) + group(CsC2sFFF) + group(CsJ2_singlet-CsH)

C3F6(605)

FC(F)(F)[C]C(F)(F)F

150.02

606.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-130.68	78.42	21.75	27.70	33.88	35.88
Thermo library: CHOF_G4

C3F4(606)

FC(F)=C=C(F)F

112.03

607.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-129.87	77.62	22.53	28.08	34.14	35.81
Thermo library: CHOF_G4

C3F4(607)

FC#CC(F)(F)F

112.03

608.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-367.83	99.65	36.20	46.32	56.99	60.37
Thermo library: CHOF_G4

S(608)

OC(F)(F)C(F)C(F)(F)F

168.04

609.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-362.54	98.43	36.69	47.20	57.80	60.94
Thermo library: CHOF_G4

S(609)

OC(F)(C(F)F)C(F)(F)F

168.04

610.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-269.18	96.20	30.84	39.01	47.97	50.79
Thermo library: CHOF_G4

C3HF6(610)

F[C](F)C(F)C(F)(F)F

151.03

611.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-234.19	102.26	35.36	43.49	53.81	56.86
Thermo library: CHOF_G4

C4HF6(611)

F[C](F)C(F)=C(F)C(F)F

163.04

612.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-222.77	104.90	35.43	43.42	53.07	56.12
Thermo library: CHOF_G4

C4HF6(612)

F[CH]C(F)(F)C(F)=C(F)F

163.04

613.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-222.37	103.59	34.32	42.97	53.59	56.34
Thermo library: CHOF_G4

C4HF6(613)

FC(F)=[C]C(F)(F)C(F)F

163.04

614.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-214.57	103.65	35.11	43.19	53.17	56.19
Thermo library: CHOF_G4

C4HF6(614)

F[C]=C(F)C(F)(F)C(F)F

163.04

615.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-263.93	125.43	38.58	49.29	60.96	63.98
Thermo group additivity estimation: group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsC2sFFF) + group(CsJ2_singlet-CsH)

C4HF7(615)

FC(F)C(F)(F)[C]C(F)(F)F

182.04

616.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-270.99	107.99	38.81	48.66	58.89	61.44
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CJ2_singlet-FCs)

C4HF7(616)

F[C]C(F)(F)C(F)(F)C(F)F

182.04

617.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-187.35	91.75	32.14	39.77	48.56	51.13
Thermo library: CHOF_G4

C4HF5(617)

FC=C(F)C(F)=C(F)F

144.04

618.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-183.88	95.84	29.62	37.63	47.88	50.93
Thermo library: CHOF_G4

C4HF5(618)

FC(F)=C=C(F)C(F)F

144.04

619.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-175.86	93.88	31.25	39.30	48.08	51.21
Thermo library: CHOF_G4

C4HF5(619)

FC#CC(F)(F)C(F)F

144.04

620.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-313.72	109.65	41.76	52.09	63.02	66.49
Thermo library: CHOF_G4

S(620)

F[C](F)C(F)C(F)(F)C(F)F

183.05

621.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-314.85	114.20	40.85	50.02	61.92	65.84
Thermo library: CHOF_G4

S(621)

F[C](C(F)F)C(F)(F)C(F)F

183.05

622.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-412.72	114.45	45.43	58.57	71.74	75.78
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCFFO) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2)

S(622)

OC(F)(F)C(F)C(F)(F)C(F)F

200.05

623.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-411.25	113.82	45.95	59.42	72.55	76.38
Thermo group additivity estimation: group(O2s-CsH) + group(CsCCFO) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2)

S(623)

OC(F)(C(F)F)C(F)(F)C(F)F

200.05

624.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-470.37	131.66	53.15	66.47	80.11	83.30
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFH) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + radical(Csj(Cs-F1sF1sCs)(Cs-F1sF1sH)(F1s))

S(624)

F[C](C(F)F)C(F)(F)C(F)(F)C(F)(F)F

251.05

625.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-476.39	131.71	53.17	66.46	80.14	83.25
Thermo group additivity estimation: group(CsCsCsFH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + radical(CsCsCsF1s)

S(625)

F[C](C(F)(F)C(F)F)C(F)(F)C(F)(F)F

251.05

626.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-467.76	131.44	52.48	65.68	79.82	83.17
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFH) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + radical(Csj(Cs-F1sF1sCs)(Cs-F1sF1sF1s)(F1s))

S(626)

F[C](C(F)(F)F)C(F)(F)C(F)(F)C(F)F

251.05

627.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-463.39	129.61	53.83	66.92	80.21	83.39
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CsCsFHH) + radical(Csj(Cs-CsF1sF1s)(F1s)(H))

S(627)

F[CH]C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

251.05

628.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-431.88	122.03	47.31	60.36	74.16	77.85
Thermo group additivity estimation: group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cds(F)) + group(CsCFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F))

C5HF9(628)

FC(=C(F)C(F)(F)C(F)(F)F)C(F)F

232.05

629.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-432.57	121.27	47.32	60.60	74.29	78.07
Thermo group additivity estimation: group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCdFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cds(F)) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F))

C5HF9(629)

FC(=C(F)C(F)(F)C(F)F)C(F)(F)F

232.05

630.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-429.18	119.67	48.60	61.58	74.71	78.21
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCFH) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F))

C5HF9(630)

FC=C(F)C(F)(F)C(F)(F)C(F)(F)F

232.05

631.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-459.97	116.45	47.15	60.57	73.38	77.00
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFHO) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2)

S(631)

OC(F)C(F)(F)C(F)(F)C(F)(F)F

218.05

632.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-467.84	145.60	62.27	78.50	94.36	97.88
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CJ2_singlet-FCs)

S(632)

OC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C]F

280.06

633.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-575.03	101.55	68.83	86.86	100.98	104.99
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-CsH) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFFO) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2)

S(633)

OC(C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F

348.12

634.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-379.71	96.25	71.49	93.15	113.02	117.21
Thermo group additivity estimation: group(S6d-OdCCCH) + group(O2s-S_DeH) + group(O2s-S_DeH) + group(O2s-CsH) + missing(O2d-S6d) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) + radical(O2sJ-S6d) + radical(O2sJ-S6d)

S(634)

OC(C(C(C(C(C(S(=O)([O])[O])(F)F)(F)F)(F)F)(F)F)(F)F)F

380.14

635.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-387.23	102.25	73.25	92.49	111.87	115.76
Thermo group additivity estimation: group(S6d-OdCCCH) + group(O2s-S_DeH) + group(O2s-S_DeH) + group(O2s-CsH) + missing(O2d-S6d) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) + radical(O2sJ-S6d) + radical(Csj(Cs-F1sF1sCs)(F1s)(O2s-H))

S(635)

O[C](C(C(C(C(C(S(=O)(O)[O])(F)F)(F)F)(F)F)(F)F)(F)F)F

380.14

636.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-550.05	117.29	72.46	92.74	106.20	110.23
Thermo group additivity estimation: group(S4d-OdOsCs) + group(O2s-CsH) + group(O2s-S_DeH) + missing(O2d-S4d) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) + radical(O2sJ-(S4d-OdC))

S(636)

OC(C(C(C(C(C(S(=O)[O])(F)F)(F)F)(F)F)(F)F)(F)F)F

363.13

638.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-583.61	117.89	76.89	96.93	112.35	116.03
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-CsH) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) + group(CsCFHO) + radical(Cs_P)

S(638)

F[C](C(C(C(C(C(F)O)(F)F)(F)F)(F)F)(F)F)S(=O)(=O)O

361.14

639.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-539.99	114.48	74.13	93.80	110.27	114.81
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-CsH) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCFHO) + radical(CsCsCsF1s)

S(639)

OC(C(C(C([C](C(S(=O)(=O)O)(F)F)F)(F)F)(F)F)(F)F)F

361.14

640.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-544.99	114.48	74.13	93.80	110.27	114.81
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-CsH) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFHO) + radical(CsCsCsF1s)

S(640)

OC(C(C([C](C(C(S(=O)(=O)O)(F)F)(F)F)F)(F)F)(F)F)F

361.14

641.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-539.99	114.48	74.13	93.80	110.27	114.81
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-CsH) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) + group(Cs- CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCFHO) + radical(CsCsCsF1s)

S(641)

OC(C([C](C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)F)(F)F)F

361.14

642.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-533.42	114.85	73.79	93.31	110.03	114.75
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + group(O2s-CsH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) + longDistanceInteraction_noncyclic(Cs(F)-Cs(F)) + group(CsCFHO) + longDistanceInteraction_noncyclic(Cs(F)-Cs(F)) + radical(CsCsCsF1s)

S(642)

OC([C](C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)F)F

361.14

643.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-533.81	114.83	72.76	92.24	109.73	114.92
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + group(O2s-CsH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsOsHH) + radical(Csj(Cs-F1sF1sCs)(O2s-H)(H))

S(643)

O[CH]C(C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F

361.14

644.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-597.11	117.14	76.77	97.34	113.83	118.14
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-CsH) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) + radical(O2sJ-S2s)

S(644)

OC(C(C(C(C(C(S(=O)(=O)[O])(F)F)(F)F)(F)F)(F)F)(F)F)F

379.13

645.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-530.64	110.21	73.15	91.25	106.60	110.79
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFHH) + radical(Csj(Cs-CsF1sF1s)(F1s)(H))

S(645)

F[CH]C(C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F

363.13

646.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-570.85	114.99	75.56	95.41	111.80	116.47
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + group(O2s-CsH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) + radical(O2sj(Cs-CsF1sH))

S(646)

[O]C(C(C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)F

379.13

647.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-578.19	119.42	77.40	95.36	110.76	114.87
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + group(O2s-CsH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) + radical(Csj(Cs-F1sF1sCs)(F1s)(O2s-H))

S(647)

O[C](C(C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)F

379.13

648.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-496.43	100.27	67.93	85.91	101.10	105.60
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCFH) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F))

S(648)

FC=C(C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)F

344.13

649.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-571.09	100.86	76.84	96.13	113.57	117.09
Thermo group additivity estimation: group(S6dd-OdCdOO) + group(O2s-S_DeH) + group(O2s-CsH) + group(O2s-(Cds-Cd)(Cds-Cd)) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) + group(Cds- CdsCsCs)

S(649)

FOS(=C(C(C(C(C(C(F)O)(F)F)(F)F)(F)F)(F)F)F)(=O)O

380.14

650.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-586.73	98.64	75.98	95.67	113.30	116.98
Thermo group additivity estimation: group(S6dd-OdCdOO) + group(O2s-CS6) + group(O2s-S_DeH) + group(O2s-CsH) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFFO) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) + group(Cds- CdsCsCs)

S(650)

FC(=S(=O)(OC(C(C(C(C(F)O)(F)F)(F)F)(F)F)(F)F)O)F

380.14

651.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-547.86	108.10	70.86	89.75	105.95	110.58
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-CO) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cds-OdCsH)

S(651)

O=CC(C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F

360.13

652.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-505.59	103.31	69.75	88.77	104.66	109.52
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-CsH) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCFHO) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F))

S(652)

OC(C(C(C(=C(C(S(=O)(=O)O)(F)F)F)F)(F)F)(F)F)F

342.14

653.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-555.37	133.46	73.15	91.17	107.63	112.91
Thermo group additivity estimation: group(S6dd-OdOdCdOs) + group(O2s-CsH) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(Cds- CdsCsCs) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F))

S(653)

FC(=C(S(=O)(=O)O)F)C(C(C(C(F)O)(F)F)(F)F)(F)F

342.14

654.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-501.49	103.58	68.95	88.24	104.45	109.37
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-CsH) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCFHO) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F))

S(654)

OC(C(C(=C(C(C(S(=O)(=O)O)(F)F)(F)F)F)F)(F)F)F

342.14

655.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-499.33	104.10	69.16	88.05	104.34	109.45
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + group(O2s-CsH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) + longDistanceInteraction_noncyclic(Cs(F)-Cds(F)) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F))

S(655)

FC(=C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)F)C(F)O

342.14

656.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-499.80	100.69	70.51	90.48	105.35	110.20
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + group(O2s-(Cds-Cd)H) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cd(F)=CdOs) + group(Cds-CdsOsH)

S(656)

OC=C(C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)F

342.14

657.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-544.02	106.18	72.91	92.03	106.65	110.75
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + group(O2s-(Cds-Cd)H) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCFO) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F))

S(657)

OC(=C(C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)F)F

360.13

658.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-433.82	97.32	73.16	95.61	116.74	121.61
Thermo group additivity estimation: group(S6d-OdCCCH) + group(O2s-S_DeH) + group(O2s-S_DeH) + group(O2s-CsH) + missing(O2d-S6d) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) + radical(O2sJ-S6d)

S(658)

OC(C(C(C(C(C(S(=O)(O)[O])(F)F)(F)F)(F)F)(F)F)(F)F)F

381.15

659.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-543.53	154.24	82.78	107.24	127.53	131.39
Thermo group additivity estimation: group(S4s-CCCH) + group(O2s-S_nonDeH) + group(O2s-S_nonDeH) + group(O2s-S_nonDeH) + group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) + radical(O2sJ-S2s)

S(659)

OC(C(C(C(C(C(S(O)(O)[O])(F)F)(F)F)(F)F)(F)F)(F)F)F

381.15

660.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-501.00	138.98	58.59	72.18	85.18	87.90
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFFO) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(Csj(Cs- CsF1sF1s)(F1s)(F1s))

S(660)

OC(F)(F)C(F)(F)C(F)(F)C(F)(F)[C](F)F

267.04

661.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-516.87	142.44	61.83	78.02	94.29	98.22
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) + group(CdCsCdF) + group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F))

S(661)

OC(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)F

280.06

662.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-459.39	152.28	63.55	78.64	94.23	97.67
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) + longDistanceInteraction_noncyclic(Cs(F)-Cs(F)) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) + longDistanceInteraction_noncyclic(Cs(F)-Cs(F)) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(CsCsCsF1s) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))

S(662)

OC(F)[C](F)C(F)(F)C(F)(F)C(F)(F)[C](F)F

280.06

663.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-465.97	151.91	63.89	79.12	94.47	97.72
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFHO) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(CsCsCsF1s) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))

S(663)

OC(F)C(F)(F)[C](F)C(F)(F)C(F)(F)[C](F)F

280.06

664.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-470.97	151.91	63.89	79.12	94.47	97.72
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCFHO) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + radical(CsCsCsF1s) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))

S(664)

OC(F)C(F)(F)C(F)(F)[C](F)C(F)(F)[C](F)F

280.06

665.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-465.72	153.27	63.34	78.23	93.99	97.34
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) + group(CsCFHO) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + radical(Csj(Cs-F1sF1sCs)(Cs-F1sF1sH)(F1s)) + radical(Csj(Cs-CsF1sH)(F1s)(F1s))

S(665)

OC(F)C(F)(F)C(F)(F)C(F)(F)[C](F)[C](F)F

280.06

666.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-459.79	152.26	62.52	77.56	93.93	97.84
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsOsHH) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(Csj(Cs-F1sF1sCs)(O2s-H)(H)) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))

S(666)

O[CH]C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C](F)F

280.06

667.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-456.62	147.64	62.91	76.58	90.80	93.71
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFHH) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(Csj(Cs- CsF1sF1s)(F1s)(H)) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))

S(667)

F[CH]C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C](F)F

282.05

668.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-496.83	152.42	65.32	80.74	96.00	99.38
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(O2sj(Cs-CsF1sH)) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))

S(668)

[O]C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C](F)F

298.05

669.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-504.17	156.84	67.16	80.70	94.95	97.80
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(Csj(Cs-F1sF1sCs)(F1s)(O2s-H)) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))

S(669)

O[C](F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C](F)F

298.05

670.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-422.41	137.70	57.69	71.23	85.30	88.52
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCFH) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + radical(Csj(Cs- CsF1sF1s)(F1s)(F1s))

S(670)

FC=C(F)C(F)(F)C(F)(F)C(F)(F)[C](F)F

263.06

671.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-466.13	143.41	63.61	79.72	95.11	98.29
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) + group(CsCsFHH) + radical(CsCCl_triplet)

S(671)

OC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C]F

280.06

672.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-473.83	145.53	60.62	75.07	90.16	93.49
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-CO) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cds-OdCsH) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))

S(672)

O=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)[C](F)F

279.06

673.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-427.22	141.13	58.11	73.15	88.61	92.34
Thermo group additivity estimation: group(O2s-CsH) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCFHO) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + radical(Csj(Cs-F1sF1sCd)(F1s)(F1s))

S(673)

OC(F)C(F)(F)C(F)=C(F)C(F)(F)[C](F)F

261.06

674.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-425.30	141.53	58.92	73.37	88.54	92.36
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) + longDistanceInteraction_noncyclic(Cs(F)-Cds(F)) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + radical(Csj(Cs- CsF1sF1s)(F1s)(F1s))

S(674)

OC(F)C(F)=C(F)C(F)(F)C(F)(F)[C](F)F

261.06

675.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-439.47	138.18	58.52	74.49	90.06	93.84
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFH) + longDistanceInteraction_noncyclic(Cs(F)-Cds(F)) + group(CsCFHO) + group(CdCsCdF) + group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) + radical(CsCdCsF1s)

S(675)

OC(F)C(F)(F)C(F)(F)[C](F)C(F)=C(F)F

261.06

676.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-425.77	138.12	60.28	75.76	89.58	93.10
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cd(F)=CdOs) + group(Cds-CdsOsH) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))

S(676)

OC=C(F)C(F)(F)C(F)(F)C(F)(F)[C](F)F

261.06

677.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-470.00	143.61	62.67	77.36	90.85	93.67
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCFO) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + radical(Csj(Cs- CsF1sF1s)(F1s)(F1s))

S(677)

OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)[C](F)F

279.06

680.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-570.30	151.31	65.65	82.94	99.79	103.67
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFHO) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + radical(CsCsCsF1s)

S(680)

OC(F)C(F)(F)[C](F)C(F)(F)C(F)(F)C(F)(F)F

299.06

681.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-575.67	151.89	65.79	82.83	99.69	103.43
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCFHO) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + radical(CsCsCsF1s)

S(681)

OC(F)C(F)(F)C(F)(F)[C](F)C(F)(F)C(F)(F)F

299.06

682.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-563.73	151.68	65.31	82.46	99.55	103.61
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) + longDistanceInteraction_noncyclic(Cs(F)-Cs(F)) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) + longDistanceInteraction_noncyclic(Cs(F)-Cs(F)) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + radical(CsCsCsF1s)

S(682)

OC(F)[C](F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

299.06

683.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-567.04	151.62	65.11	82.05	99.37	103.35
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) + group(CsCFHO) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + radical(Csj(Cs-F1sF1sCs)(Cs-F1sF1sF1s)(F1s))

S(683)

OC(F)C(F)(F)C(F)(F)C(F)(F)[C](F)C(F)(F)F

299.06

684.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-564.12	151.67	64.28	81.38	99.25	103.78
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsOsHH) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + radical(Csj(Cs-F1sF1sCs)(O2s-H)(H))

S(684)

O[CH]C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

299.06

685.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-599.31	149.47	67.14	85.33	103.66	108.36
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2)

S(685)

OC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F

300.07

686.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-510.94	138.82	58.08	71.03	84.37	87.48
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + radical(Csj(Cs-F1sF1sCs)(F1s)(O2s-H))

S(686)

O[C](F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

267.04

688.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-518.54	141.18	62.73	79.03	94.60	98.49
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCFO) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F))

S(688)

OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)F

280.06

689.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-467.92	154.41	64.02	77.84	93.26	96.81
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFHO) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(CsCsCsF1s) + radical(Csj(Cs-F1sF1sCs)(F1s)(O2s-H))

S(689)

O[C](F)C(F)(F)[C](F)C(F)(F)C(F)(F)C(F)F

280.06

690.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-472.92	154.41	64.02	77.84	93.26	96.81
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsCsFH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCFHO) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + radical(CsCsCsF1s) + radical(Csj(Cs-F1sF1sCs)(F1s)(O2s-H))

S(690)

O[C](F)C(F)(F)C(F)(F)[C](F)C(F)(F)C(F)F

280.06

691.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-467.27	154.94	64.14	77.74	93.13	96.63
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) + group(CsCFHO) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + radical(Csj(Cs-F1sF1sCs)(Cs-F1sF1sH)(F1s)) + radical(Csj(Cs-F1sF1sCs)(F1s)(O2s-H))

S(691)

O[C](F)C(F)(F)C(F)(F)C(F)(F)[C](F)C(F)F

280.06

692.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-462.19	154.45	63.71	77.38	93.09	96.75
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) + longDistanceInteraction_noncyclic(Cs(F)-Cs(F)) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) + longDistanceInteraction_noncyclic(Cs(F)-Cs(F)) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(CsCsCsF1s) + radical(Csj(Cs-F1sCsH)(F1s)(O2s-H))

S(692)

O[C](F)[C](F)C(F)(F)C(F)(F)C(F)(F)C(F)F

280.06

693.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-460.29	152.89	64.82	78.19	93.23	96.71
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) + group(CsCsFHH) + radical(Csj(Cs-F1sF1sCs)(F1s)(O2s-H)) + radical(Csj(Cs- CsF1sF1s)(F1s)(H))

S(693)

O[C](F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[CH]F

280.06

694.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-498.78	154.92	65.45	79.46	94.79	98.47
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(O2sj(Cs-CsF1sH)) + radical(Csj(Cs-F1sF1sCs)(F1s)(O2s-H))

S(694)

[O][C](F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F

298.05

695.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-557.07	151.52	68.19	84.25	100.25	103.51
Thermo group additivity estimation: group(O2s-CsH) + group(CsCCFO) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(Csj(Cs-F1sO2sCs)(F1s)(F1s))

S(695)

OC(F)([C](F)F)C(F)(F)C(F)(F)C(F)(F)C(F)F

299.06

696.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-440.12	145.06	64.94	80.24	94.39	97.17
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsOsHH) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(CH2_triplet)

S(696)

O[C]C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F

280.06

697.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-464.41	140.66	61.83	76.82	91.47	94.36
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFHH) + radical(CsCCl_triplet)

S(697)

F[C]C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F

282.05

698.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-429.38	141.87	58.65	73.03	88.18	91.89
Thermo group additivity estimation: group(O2s-CsH) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCFHO) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + radical(CsCsF1sO2s)

S(698)

O[C](F)C(F)(F)C(F)=C(F)C(F)(F)C(F)F

261.06

699.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-429.75	144.23	58.78	71.96	87.33	91.22
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCFHO) + group(CsCFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + radical(Csj(Cs-F1sF1sCs)(F1s)(O2s-H))

S(699)

O[C](F)C(F)(F)C(F)(F)C(F)=C(F)C(F)F

261.06

700.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-441.15	136.92	59.42	75.50	90.36	94.11
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFH) + longDistanceInteraction_noncyclic(Cs(F)-Cds(F)) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCFO) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + radical(CsCdCsF1s)

S(700)

OC(F)=C(F)[C](F)C(F)(F)C(F)(F)C(F)F

261.06

701.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-426.08	142.95	59.60	72.84	87.74	91.52
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCFH) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + radical(Csj(Cs-F1sF1sCs)(F1s)(O2s-H))

S(701)

O[C](F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF

261.06

702.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-470.28	147.37	61.90	75.07	89.34	92.48
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) + group(CdCsCdF) + group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) + radical(Csj(Cs-F1sF1sCs)(F1s)(O2s-H))

S(702)

O[C](F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)F

279.06

703.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-466.12	142.85	60.49	75.61	90.72	93.95
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CJ2_singlet-FCs)

S(703)

F[C]C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F

282.05

704.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-567.32	153.98	66.30	82.81	99.40	103.17
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCFFO) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + radical(CsCsCsF1s)

S(704)

OC(F)(F)C(F)(F)C(F)(F)[C](F)C(F)(F)C(F)F

299.06

705.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-567.32	153.98	66.30	82.81	99.40	103.17
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFFO) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(CsCsCsF1s)

S(705)

OC(F)(F)C(F)(F)[C](F)C(F)(F)C(F)(F)C(F)F

299.06

706.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-561.67	154.51	66.42	82.70	99.27	102.99
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) + group(CsCFFO) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + radical(Csj(Cs-F1sF1sCs)(Cs-F1sF1sH)(F1s))

S(706)

OC(F)(F)C(F)(F)C(F)(F)C(F)(F)[C](F)C(F)F

299.06

707.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-562.32	153.98	66.30	82.81	99.40	103.17
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFFO) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(CsCsCsF1s)

S(707)

OC(F)(F)[C](F)C(F)(F)C(F)(F)C(F)(F)C(F)F

299.06

708.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-554.69	152.45	67.10	83.15	99.37	103.08
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFFO) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFHH) + radical(Csj(Cs-CsF1sF1s)(F1s)(H))

S(708)

OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[CH]F

299.06

709.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-350.24	115.12	43.69	55.47	67.92	71.70
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFHO) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(O2sj(Cs-CsF1sH))

S(709)

[O]C(F)C(F)(F)C(F)(F)C(F)F

199.05

710.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-207.23	81.58	23.76	30.67	38.19	40.31
Thermo library: CHOF_G4

S(710)

[O]C(F)C(F)(F)F

117.02

711.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-99.05	65.69	12.76	17.17	22.14	23.86
Thermo library: CHOF_G4

CHF2O(711)

[O]C(F)F

67.01

712.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-307.78	98.95	34.86	44.51	53.89	56.80
Thermo library: CHOF_G4

S(712)

[O]C(F)C(F)(F)C(F)(F)F

167.03

713.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-406.03	116.96	45.40	57.65	69.49	72.84
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFHO) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + radical(O2sj(Cs-CsF1sH))

S(713)

[O]C(F)C(F)(F)C(F)(F)C(F)(F)F

217.04

714.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-424.81	125.67	49.83	63.27	77.98	82.06
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-CO) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cds-OdCsH)

S(714)

O=CC(F)(F)C(F)(F)C(F)(F)C(F)F

230.06

715.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-356.44	132.92	51.00	63.93	78.15	82.08
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) + longDistanceInteraction_noncyclic(Cs(F)-Cs(F)) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFHO) + longDistanceInteraction_noncyclic(Cs(F)-Cs(F)) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(O2sj(Cs-CsF1sH)) + radical(CsCsCsF1s)

S(715)

[O]C(F)[C](F)C(F)(F)C(F)(F)C(F)F

230.06

716.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-363.01	132.55	51.34	64.41	78.40	82.14
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCFHO) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + radical(O2sj(Cs-CsF1sH)) + radical(CsCsCsF1s)

S(716)

[O]C(F)C(F)(F)[C](F)C(F)(F)C(F)F

230.06

717.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-362.36	133.08	51.46	64.31	78.27	81.96
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFH) + group(CsCFHO) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + radical(O2sj(Cs-CsF1sH)) + radical(Csj(Cs-F1sF1sCs)(Cs-F1sF1sH)(F1s))

S(717)

[O]C(F)C(F)(F)C(F)(F)[C](F)C(F)F

230.06

718.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-357.01	133.30	49.78	62.36	78.46	82.61
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsOsHH) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(CCOJ) + radical(Csj(Cs-F1sF1sCs)(O2s-H)(H))

S(718)

[O][CH]C(F)(F)C(F)(F)C(F)(F)C(F)F

230.06

719.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-355.38	131.03	52.14	64.76	78.37	82.04
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) + group(CsCsFHH) + radical(O2sj(Cs-CsF1sH)) + radical(Csj(Cs-CsF1sF1s)(F1s)(H))

S(719)

[O]C(F)C(F)(F)C(F)(F)C(F)(F)[CH]F

230.06

720.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-102.34	81.72	21.34	27.28	33.01	34.63
Thermo library: CHOF_G4 + radical(O2sj(Cs-CsF1sH)) + radical(Csj(Cs-F1sO2sH)(F1s)(F1s))

S(720)

[O]C(F)[C](F)F

98.02

721.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-203.69	99.65	33.65	40.63	48.44	50.50
Thermo library: CHOF_G4 + radical(O2sj(Cs-CsF1sH)) + radical(Csj(Cs- CsF1sF1s)(F1s)(F1s))

S(721)

[O]C(F)C(F)(F)[C](F)F

148.03

722.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-1.89	63.16	11.49	13.84	16.96	18.15
Thermo library: CHOF_G4 + radical(CsOJ) + radical(CsF1sHO2s)

CHFO(722)

[O][CH]F

48.02

723.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-301.69	117.56	43.63	53.78	64.18	66.87
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFHO) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(O2sj(Cs-CsF1sH)) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))

S(723)

[O]C(F)C(F)(F)C(F)(F)[C](F)F

198.04

724.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-407.59	127.77	52.12	64.78	78.64	82.27
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFHH) + radical(Csj(Cs-CsF1sF1s)(F1s)(H))

S(724)

F[CH]C(F)(F)C(F)(F)C(F)(F)C(F)F

233.05

725.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-322.27	121.26	46.24	59.12	73.01	77.20
Thermo group additivity estimation: group(O2s-CsH) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFHO) + longDistanceInteraction_noncyclic(Cs(F)-Cds(F)) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + radical(O2sj(Cs-F1sCdH))

S(725)

[O]C(F)C(F)=C(F)C(F)(F)C(F)F

211.06

726.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-319.84	122.38	46.10	58.53	72.46	76.56
Thermo group additivity estimation: group(O2s-CsH) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCFHO) + group(CsCFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + radical(O2sj(Cs-CsF1sH))

S(726)

[O]C(F)C(F)(F)C(F)=C(F)C(F)F

211.06

727.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-344.35	120.73	46.38	59.30	73.25	77.30
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFH) + longDistanceInteraction_noncyclic(Cs(F)-CO) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cds-OdCsH) + radical(CsCOCsF1s)

S(727)

O=C[C](F)C(F)(F)C(F)(F)C(F)F

211.06

728.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-321.17	121.09	46.92	59.41	72.87	76.86
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFHO) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCFH) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + radical(O2sj(Cs-CsF1sH))

S(728)

[O]C(F)C(F)(F)C(F)(F)C(F)=CF

211.06

729.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-404.68	125.36	48.65	61.52	74.88	78.24
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFH) + longDistanceInteraction_noncyclic(Cs(F)-CO) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(COCsFO) + radical(CsCOCsF1s)

S(729)

O=C(F)[C](F)C(F)(F)C(F)(F)C(F)F

229.05

730.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-365.37	125.52	49.22	61.64	74.47	77.81
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFHO) + group(CdCsCdF) + group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) + radical(O2sj(Cs-CsF1sH))

S(730)

[O]C(F)C(F)(F)C(F)(F)C(F)=C(F)F

229.05

731.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-384.34	135.75	55.95	70.49	85.08	88.18
Thermo group additivity estimation: group(O2sCF) + group(CsCsCsFH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCFHO) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + radical(CsCsCsF1s)

S(731)

FOC(F)C(F)(F)[C](F)C(F)(F)C(F)F

249.05

732.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-377.76	136.12	55.61	70.01	84.85	88.12
Thermo group additivity estimation: group(O2sCF) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) + longDistanceInteraction_noncyclic(Cs(F)-Cs(F)) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFHO) + longDistanceInteraction_noncyclic(Cs(F)-Cs(F)) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(CsCsCsF1s)

S(732)

FOC(F)[C](F)C(F)(F)C(F)(F)C(F)F

249.05

733.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-383.69	136.28	56.07	70.39	84.96	88.00
Thermo group additivity estimation: group(O2sCF) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFH) + group(CsCFHO) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + radical(Csj(Cs-F1sF1sCs)(Cs-F1sF1sH)(F1s))

S(733)

FOC(F)C(F)(F)C(F)(F)[C](F)C(F)F

249.05

734.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-376.21	134.00	57.49	71.70	84.97	87.81
Thermo group additivity estimation: group(O2sCF) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsOsHH) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(CCsJO)

S(734)

FO[CH]C(F)(F)C(F)(F)C(F)(F)C(F)F

249.05

735.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-376.70	134.23	56.75	70.83	85.06	88.08
Thermo group additivity estimation: group(O2sCF) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) + group(CsCsFHH) + radical(Csj(Cs-CsF1sF1s)(F1s)(H))

S(735)

F[CH]C(F)(F)C(F)(F)C(F)(F)C(F)OF

249.05

736.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-265.96	115.57	39.96	48.33	58.26	60.92
Thermo library: CHOF_G4 + radical(Csj(Cs-F1sF1sCs)(Cs-F1sF1sH)(F1s)) + radical(Csj(Cs-CsF1sH)(F1s)(F1s))

C4HF7(736)

F[C](F)[C](F)C(F)(F)C(F)F

182.04

737.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-263.90	112.64	40.53	49.23	59.79	61.47
Thermo library: CHOF_G4 + radical(Csj(Cs-CsF1sF1s)(F1s)(H)) + radical(Csj(Cs- CsF1sF1s)(F1s)(F1s))

C4HF7(737)

F[CH]C(F)(F)C(F)(F)[C](F)F

182.04

738.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-271.69	105.66	39.45	49.48	60.44	62.15
Thermo library: CHOF_G4 + radical(CsCCl_triplet)

C4HF7(738)

F[C]C(F)(F)C(F)(F)C(F)F

182.04

739.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-228.21	103.25	35.61	44.08	53.25	56.27
Thermo library: CHOF_G4

C4HF6(739)

FC=C(F)C(F)(F)[C](F)F

163.04

741.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-50.15	61.48	10.93	14.91	20.55	22.89
Thermo library: CHOF_G4

CH2FO(741)

[O]CF

49.02

742.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-310.38	94.28	32.64	42.15	52.50	55.89
Thermo library: CHOF_G4

S(742)

FC(F)C(F)(F)C(F)F

152.04

743.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-314.34	110.17	39.82	51.02	62.93	66.58
Thermo library: CHOF_G4

S(743)

F[CH]C(F)(F)C(F)(F)C(F)F

183.05

744.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-274.12	101.46	36.94	45.26	56.03	60.53
Thermo library: CHOF_G4

S(744)

FC(=C(F)C(F)F)C(F)F

164.05

745.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-276.56	100.55	36.33	46.19	57.22	61.01
Thermo library: CHOF_G4

S(745)

FC=C(F)C(F)(F)C(F)F

164.05

746.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-503.60	134.39	56.24	71.08	85.41	89.07
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + radical(O2sj(Cs-CsF1sH))

S(746)

[O]C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

267.04

747.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-522.38	143.10	60.68	76.75	93.90	98.32
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-CO) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cds-OdCsH)

S(747)

O=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F

280.06

748.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-454.00	150.35	61.84	77.40	94.07	98.34
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) + longDistanceInteraction_noncyclic(Cs(F)-Cs(F)) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) + longDistanceInteraction_noncyclic(Cs(F)-Cs(F)) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(O2sj(Cs-CsF1sH)) + radical(CsCsCsF1s)

S(748)

[O]C(F)[C](F)C(F)(F)C(F)(F)C(F)(F)C(F)F

280.06

749.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-460.58	149.99	62.18	77.89	94.31	98.40
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFHO) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(O2sj(Cs-CsF1sH)) + radical(CsCsCsF1s)

S(749)

[O]C(F)C(F)(F)[C](F)C(F)(F)C(F)(F)C(F)F

280.06

750.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-465.58	149.99	62.18	77.89	94.31	98.40
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCFHO) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + radical(O2sj(Cs-CsF1sH)) + radical(CsCsCsF1s)

S(750)

[O]C(F)C(F)(F)C(F)(F)[C](F)C(F)(F)C(F)F

280.06

751.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-459.93	150.51	62.30	77.79	94.18	98.22
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) + group(CsCFHO) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + radical(O2sj(Cs-CsF1sH)) + radical(Csj(Cs-F1sF1sCs)(Cs-F1sF1sH)(F1s))

S(751)

[O]C(F)C(F)(F)C(F)(F)C(F)(F)[C](F)C(F)F

280.06

752.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-454.58	150.74	60.62	75.84	94.37	98.86
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsOsHH) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(CCOJ) + radical(Csj(Cs-F1sF1sCs)(O2s-H)(H))

S(752)

[O][CH]C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F

280.06

753.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-452.94	148.46	62.98	78.24	94.28	98.30
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) + group(CsCsFHH) + radical(O2sj(Cs-CsF1sH)) + radical(Csj(Cs-CsF1sF1s)(F1s)(H))

S(753)

[O]C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[CH]F

280.06

754.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-505.16	145.20	62.97	78.26	94.55	98.53
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFHH) + radical(Csj(Cs-CsF1sF1s)(F1s)(H))

S(754)

F[CH]C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F

283.06

755.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-422.08	139.09	57.01	72.29	88.51	92.93
Thermo group additivity estimation: group(O2s-CsH) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCFHO) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + radical(O2sj(Cs-CsF1sH))

S(755)

[O]C(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)F

261.06

756.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-419.83	138.69	57.08	72.58	88.93	93.45
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) + longDistanceInteraction_noncyclic(Cs(F)-Cds(F)) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + radical(O2sj(Cs-F1sCdH))

S(756)

[O]C(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)F

261.06

757.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-422.41	139.81	56.94	72.01	88.37	92.82
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFHO) + group(CsCFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + radical(O2sj(Cs-CsF1sH))

S(757)

[O]C(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)F

261.06

758.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-441.91	138.16	57.22	72.77	89.17	93.56
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFH) + longDistanceInteraction_noncyclic(Cs(F)-CO) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cds-OdCsH) + radical(CsCOCsF1s)

S(758)

O=C[C](F)C(F)(F)C(F)(F)C(F)(F)C(F)F

261.06

759.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-418.74	138.52	57.76	72.89	88.78	93.11
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCFH) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + radical(O2sj(Cs-CsF1sH))

S(759)

[O]C(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF

261.06

760.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-502.25	142.79	59.45	75.02	90.78	94.48
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFH) + longDistanceInteraction_noncyclic(Cs(F)-CO) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(COCsFO) + radical(CsCOCsF1s)

S(760)

O=C(F)[C](F)C(F)(F)C(F)(F)C(F)(F)C(F)F

279.06

761.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-462.93	142.95	60.06	75.11	90.38	94.07
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) + group(CdCsCdF) + group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) + radical(O2sj(Cs-CsF1sH))

S(761)

[O]C(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)F

279.06

762.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-481.90	153.19	66.79	83.97	101.00	104.44
Thermo group additivity estimation: group(O2sCF) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFHO) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(CsCsCsF1s)

S(762)

FOC(F)C(F)(F)[C](F)C(F)(F)C(F)(F)C(F)F

299.06

763.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-486.90	153.19	66.79	83.97	101.00	104.44
Thermo group additivity estimation: group(O2sCF) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCFHO) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + radical(CsCsCsF1s)

S(763)

FOC(F)C(F)(F)C(F)(F)[C](F)C(F)(F)C(F)F

299.06

764.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-475.33	153.55	66.45	83.48	100.76	104.38
Thermo group additivity estimation: group(O2sCF) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) + longDistanceInteraction_noncyclic(Cs(F)-Cs(F)) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) + longDistanceInteraction_noncyclic(Cs(F)-Cs(F)) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(CsCsCsF1s)

S(764)

FOC(F)[C](F)C(F)(F)C(F)(F)C(F)(F)C(F)F

299.06

765.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-481.25	153.72	66.91	83.86	100.87	104.25
Thermo group additivity estimation: group(O2sCF) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) + group(CsCFHO) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + radical(Csj(Cs-F1sF1sCs)(Cs-F1sF1sH)(F1s))

S(765)

FOC(F)C(F)(F)C(F)(F)C(F)(F)[C](F)C(F)F

299.06

766.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-473.77	151.44	68.33	85.17	100.88	104.07
Thermo group additivity estimation: group(O2sCF) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsOsHH) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(CCsJO)

S(766)

FO[CH]C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F

299.06

767.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-474.27	151.66	67.59	84.31	100.97	104.34
Thermo group additivity estimation: group(O2sCF) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) + group(CsCsFHH) + radical(Csj(Cs-CsF1sF1s)(F1s)(H))

S(767)

F[CH]C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)OF

299.06

768.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-371.68	131.73	51.27	62.76	74.92	77.54
Thermo group additivity estimation: group(CsCsCsFH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + radical(CsCsCsF1s) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))

C5HF9(768)

F[C](F)C(F)(F)[C](F)C(F)(F)C(F)F

232.05

769.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-366.43	133.09	50.72	61.87	74.44	77.16
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFH) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + radical(Csj(Cs-F1sF1sCs)(Cs-F1sF1sH)(F1s)) + radical(Csj(Cs-CsF1sH)(F1s)(F1s))

C5HF9(769)

F[C](F)[C](F)C(F)(F)C(F)(F)C(F)F

232.05

770.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-328.26	121.66	45.42	56.50	68.91	72.04
Thermo group additivity estimation: group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + radical(Csj(Cs-F1sF1sCd)(F1s)(F1s))

C5HF8(770)

F[C](F)C(F)(F)C(F)=C(F)C(F)F

213.05

771.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-340.19	118.00	45.90	58.12	70.51	73.65
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCCFH) + longDistanceInteraction_noncyclic(Cs(F)-Cds(F)) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CdCsCdF) + group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) + radical(CsCdCsF1s)

C5HF8(771)

F[C](C(F)=C(F)F)C(F)(F)C(F)F

213.05

773.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-414.58	129.82	51.44	64.33	78.53	82.18
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFH) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + radical(Csj(Cs-F1sF1sCs)(Cs-F1sF1sH)(F1s))

S(773)

F[C](C(F)F)C(F)(F)C(F)(F)C(F)F

233.05

774.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-420.23	127.92	51.32	64.43	78.66	82.37
Thermo group additivity estimation: group(CsCsCsFH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + radical(CsCsCsF1s)

S(774)

F[C](C(F)(F)C(F)F)C(F)(F)C(F)F

233.05

775.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-377.06	119.12	46.08	58.55	72.72	76.79
Thermo group additivity estimation: group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F))

S(775)

FC(=C(F)C(F)(F)C(F)F)C(F)F

214.06

776.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-373.39	117.83	46.90	59.43	73.13	77.09
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCFH) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F))

S(776)

FC=C(F)C(F)(F)C(F)(F)C(F)F

214.06

777.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-90.47	59.46	11.02	15.07	21.06	23.30
Thermo library: DFT_QCI_thermo

CH2O2(777)

O=CO

46.03

778.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-43.34	60.16	10.45	13.00	16.39	17.81
Thermo library: FFCM1(-)

CHO2(778)

O=[C]O

45.02

779.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-30.21	60.34	12.21	14.40	17.33	18.51
Thermo library: DFT_QCI_thermo

CHO2(779)

[O]C=O

45.02

780.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-256.11	108.99	36.35	45.22	54.39	56.24
Thermo group additivity estimation: group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-CO) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(COCsFO) + group(CJ2_singlet-FCs)

C4F6O(780)

O=C(F)C(F)(F)C(F)(F)[C]F

178.03

781.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-344.15	98.24	32.65	40.41	49.21	51.43
Thermo library: CHOF_G4

C3F6O(781)

O=C(F)C(F)(F)C(F)(F)F

166.02

782.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-157.64	91.28	26.30	32.26	38.69	40.13
Thermo group additivity estimation: group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-CO) + group(COCsFO) + group(CJ2_singlet-FCs)

C3F4O(782)

O=C(F)C(F)(F)[C]F

128.02

783.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-353.68	126.42	47.19	58.69	70.30	72.50
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-CO) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(COCsFO) + group(CJ2_singlet-FCs)

C5F8O(783)

O=C(F)C(F)(F)C(F)(F)C(F)(F)[C]F

228.04

784.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-443.37	114.71	42.94	54.23	65.25	67.88
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-CO) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(COCsFO)

C4F8O(784)

O=C(F)C(F)(F)C(F)(F)C(F)(F)F

216.03

785.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-50.07	72.24	16.51	19.72	22.96	23.92
Thermo library: CHOF_G4

C2F2O(785)

O=C(F)[C]F

78.02

786.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-451.24	143.85	58.03	72.17	86.22	88.76
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-CO) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(COCsFO) + group(CJ2_singlet-FCs)

S(786)

O=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C]F

278.05

787.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-540.94	132.14	53.83	67.62	81.19	84.11
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-CO) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(COCsFO)

S(787)

O=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

266.04

788.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-497.92	147.73	59.71	74.47	90.07	93.43
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-CO) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(COCsFO) + radical(CsCsCsF1s)

S(788)

O=C(F)C(F)(F)[C](F)C(F)(F)C(F)(F)C(F)F

279.06

789.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-502.92	147.73	59.71	74.47	90.07	93.43
Thermo group additivity estimation: group(CsCsCsFH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-CO) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(COCsFO) + radical(CsCsCsF1s)

S(789)

O=C(F)C(F)(F)C(F)(F)[C](F)C(F)(F)C(F)F

279.06

790.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-497.27	148.26	59.83	74.37	89.94	93.25
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFH) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-CO) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(COCsFO) + radical(Csj(Cs-F1sF1sCs)(Cs-F1sF1sH)(F1s))

S(790)

O=C(F)C(F)(F)C(F)(F)C(F)(F)[C](F)C(F)F

279.06

791.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-490.28	146.20	60.51	74.82	90.04	93.34
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-CO) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFHH) + group(COCsFO) + radical(Csj(Cs-CsF1sF1s)(F1s)(H))

S(791)

O=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[CH]F

279.06

792.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-484.54	144.70	59.36	74.51	90.11	93.59
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-CO) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cds-OdCsH) + radical(COj(Cs-F1sF1sCs)(O2d))

S(792)

O=[C]C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F

279.06

793.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-240.56	98.39	30.80	36.78	43.68	45.66
Thermo library: CHOF_G4

C3F5O(793)

O=C(F)C(F)(F)[C](F)F

147.02

794.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-339.03	115.30	41.16	50.37	59.94	61.90
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-CO) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(COCsFO) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))

C4F7O(794)

O=C(F)C(F)(F)C(F)(F)[C](F)F

197.03

795.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-146.91	77.05	19.43	23.71	28.84	30.30
Thermo library: CHOF_G4

C2F3O(795)

O=C(F)[C](F)F

97.02

796.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-436.60	132.73	52.00	63.84	75.86	78.16
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-CO) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(COCsFO) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))

C5F9O(796)

O=C(F)C(F)(F)C(F)(F)C(F)(F)[C](F)F

247.04

797.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-534.17	150.16	62.85	77.32	91.77	94.42
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-CO) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(COCsFO) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))

S(797)

O=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C](F)F

297.05

798.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-480.46	149.43	64.13	79.48	96.06	99.49
Thermo group additivity estimation: group(O2sCF) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCFO) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F))

S(798)

FOC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)F

298.05

799.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-561.29	143.59	64.24	81.69	97.35	100.54
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFFO) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCFO) + group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F))

S(799)

FC(F)=C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)F

298.05

800.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-463.52	136.56	55.33	69.38	84.48	88.11
Thermo group additivity estimation: group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-CO) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(COCsFO)

S(800)

O=C(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)F

260.06

801.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-459.75	137.55	54.47	68.59	84.13	87.85
Thermo group additivity estimation: group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-CO) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(COCsFO)

S(801)

O=C(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)F

260.06

802.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-460.19	133.86	54.34	69.22	84.85	89.12
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCCF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + longDistanceInteraction_noncyclic(Cd(F)-CO) + group(COCFO)

S(802)

O=C(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)F

260.06

803.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-456.08	136.27	55.29	69.47	84.54	88.15
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-CO) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(COCsFO) + group(CdCFH) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F))

S(803)

O=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF

260.06

804.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-436.62	135.64	56.25	70.58	85.02	88.60
Thermo group additivity estimation: missing(O2d-Cdd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cd(Cdd-Od)CF) + missing(Cdd-CdO2d)

S(804)

O=C=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)F

260.06

805.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-500.27	140.69	57.59	71.69	86.15	89.10
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-CO) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CdCsCdF) + group(COCsFO) + group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F))

S(805)

O=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)F

278.05

806.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-364.58	105.60	40.27	53.36	65.88	69.39
Thermo group additivity estimation: group(CsCCFF) + group(CsCCFF) + group(CsCdFFF) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cds(F)) + group(Cds- CdsCsCs) + group(CdCsCdF) + longDistanceInteraction_cyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + ring(Cd-Cs-Cs(F)(F)-Cd)

C5F8(806)

FC1=C(C(F)(F)F)C(F)(F)C1(F)F

212.04

807.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-308.50	115.72	40.98	52.86	65.31	69.06
Thermo group additivity estimation: group(Cs-CsCsCsH) + group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsCsFH) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + ring(Cs-Cs-Cs(F)(F)-Cs) + radical(Tertalkyl) + radical(Csj(Cs-CsF1sF1s)(Cs-CsF1sF1s)(F1s)_ring) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F))

C5F8(807)

F[C]1C(F)(F)[C](C(F)(F)F)C1(F)F

212.04

808.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-309.65	118.73	40.45	51.35	64.48	68.36
Thermo group additivity estimation: group(Cs-CsCsCsH) + group(CsCsCsFF) + group(CsCsCsFH) + group(CsCsCsFF) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + ring(Cs-Cs-Cs(F)(F)-Cs) + radical(Tertalkyl) + radical(CsCsCsF1s) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2)

C5F8(808)

F[C]1[C](C(F)(F)F)C(F)(F)C1(F)F

212.04

810.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-184.30	91.29	32.67	42.54	51.56	54.14
Thermo group additivity estimation: group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsCsFF) + group(Cs-CsCsHH) + ring(Cs-Cs-Cs(F)(F)-Cs) + radical(CCJ2_triplet) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2)

C4F6(810)

FC1(F)[C]C(F)(F)C1(F)F

162.03

812.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-278.39	97.38	35.34	47.92	60.85	65.04
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(CsCCFF) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CdCsCdF) + group(CdCsCdF) + ring(Cd-Cs-Cs(F)(F)-Cd) + radical(Allyl_T) + longDistanceInteraction_cyclic(Cds(F)=Cds(F)) + longDistanceInteraction_cyclic(Cds(F)=Cds(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cds(F))

C5F7(812)

FC1=C(F)C(F)(F)[C]1C(F)(F)F

193.04

814.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-330.16	98.21	35.30	47.01	59.36	63.29
Thermo group additivity estimation: group(Cs-CsCsCsH) + group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsFFF) + longDistanceInteraction_cyclic(3ring- Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(3ring-Cs(F)2-Cs(F)2) + ring(Cs(F)(F)-Cs(C)-Cs)

C4HF7(814)

FC(F)(F)C1C(F)(F)C1(F)F

182.04

815.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-383.72	128.01	49.37	62.09	74.57	77.68
Thermo group additivity estimation: group(Cs-CsCsCsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CsCsFFH) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + radical(Csj(Cs-CsCsH)(F1s)(F1s)) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))

C5HF9(815)

F[C](F)C(C(F)(F)F)C(F)(F)[C](F)F

232.05

816.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-380.38	131.36	49.04	61.07	74.22	77.02
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cs-CsCsHH) + group(CsCsFFF) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(Csj(Cs-F1sF1sCs)(Cs-F1sF1sF1s)(H)) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))

C5HF9(816)

F[C](F)C(F)(F)C(F)(F)[CH]C(F)(F)F

232.05

817.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-354.05	113.49	41.28	54.92	69.17	73.88
Thermo group additivity estimation: group(Cs-CsCsCsH) + group(CsCsCsFF) + group(CsCsCsFH) + group(CsCsCsFF) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + ring(Cs-Cs-Cs(F)(F)-Cs) + radical(CsCsCsF1s) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2)

C5HF8(817)

F[C]1C(C(F)(F)F)C(F)(F)C1(F)F

213.05

818.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-352.90	111.86	41.83	56.28	70.15	74.46
Thermo group additivity estimation: group(Cs-CsCsCsH) + group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsCsFH) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + ring(Cs-Cs-Cs(F)(F)-Cs) + radical(Csj(Cs-CsF1sF1s)(Cs-CsF1sF1s)(F1s)_ring) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F))

C5HF8(818)

F[C]1C(F)(F)C(C(F)(F)F)C1(F)F

213.05

819.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-348.29	112.05	42.81	56.41	69.94	74.16
Thermo group additivity estimation: group(Cs-CsCsCsH) + group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsFFH) + ring(Cs-Cs-Cs(F)(F)-Cs) + radical(Csj(Cs-CsCsH)(F1s)(F1s)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2)

C5HF8(819)

F[C](F)C1C(F)(F)C(F)(F)C1(F)F

213.05

820.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-240.93	92.14	33.91	44.29	54.73	58.08
Thermo group additivity estimation: group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsCsFF) + group(Cs-CsCsHH) + ring(Cs-Cs-Cs(F)(F)-Cs) + radical(Csj(Cs- CsF1sF1s)(Cs-CsF1sF1s)(H)_ring) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2)

C4HF6(820)

FC1(F)[CH]C(F)(F)C1(F)F

163.04

821.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-309.68	101.07	37.17	50.62	64.35	68.59
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(CsCCFF) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cds(F)) + group(CdCsCdF) + group(CdCsCdF) + longDistanceInteraction_cyclic(Cds(F)=Cds(F)) + longDistanceInteraction_cyclic(Cds(F)=Cds(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cds(F)) + ring(Cd-Cs-Cs(F)(F)-Cd)

C5HF7(821)

FC1=C(F)C(F)(F)C1C(F)(F)F

194.05

822.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-332.09	62.19	44.79	57.90	67.99	71.83
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-CsH) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFHO)

S(822)

OC(C(C(S(=O)(=O)O)(F)F)(F)F)F

230.12

823.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-184.58	61.39	49.77	66.20	81.22	84.63
Thermo group additivity estimation: group(S6d-OdCCCH) + group(O2s-S_DeH) + group(O2s-S_DeH) + group(O2s-CsH) + missing(O2d-S6d) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) + radical(O2sJ-S6d) + radical(O2sJ-S6d)

S(823)

OC(C(C(C(S(=O)([O])[O])(F)F)(F)F)(F)F)F

280.13

824.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-192.09	67.39	51.56	65.55	80.03	83.26
Thermo group additivity estimation: group(S6d-OdCCCH) + group(O2s-S_DeH) + group(O2s-S_DeH) + group(O2s-CsH) + missing(O2d-S6d) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) + radical(O2sJ-S6d) + radical(Csj(Cs-F1sF1sCs)(F1s)(O2s-H))

S(824)

O[C](C(C(C(S(=O)(O)[O])(F)F)(F)F)(F)F)F

280.13

825.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-301.80	124.31	61.18	77.19	90.82	93.04
Thermo group additivity estimation: group(S4s-CCCH) + group(O2s-S_nonDeH) + group(O2s-S_nonDeH) + group(O2s-S_nonDeH) + group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) + radical(O2sJ-S2s) + radical(Csj(Cs-F1sF1sCs)(F1s)(O2s-H))

S(825)

O[C](C(C(C(S(O)(O)[O])(F)F)(F)F)(F)F)F

280.13

826.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-184.75	62.97	49.68	65.75	81.01	84.91
Thermo group additivity estimation: group(S6d-OdCCCH) + group(O2s-S_DeH) + group(O2s-S_DeH) + group(O2s-CsH) + missing(O2d-S6d) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) + radical(O2sJ-S6d) + radical(O2sj(Cs-CsF1sH))

S(826)

[O]C(C(C(C(S(=O)(O)[O])(F)F)(F)F)(F)F)F

280.13

827.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-294.46	119.89	59.31	77.37	91.80	94.69
Thermo group additivity estimation: group(S4s-CCCH) + group(O2s-S_nonDeH) + group(O2s-S_nonDeH) + group(O2s-S_nonDeH) + group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) + radical(O2sJ-S2s) + radical(O2sj(Cs-CsF1sH))

S(827)

[O]C(C(C(C(S(O)(O)[O])(F)F)(F)F)(F)F)F

280.13

828.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-354.92	82.43	50.81	65.66	74.50	77.63
Thermo group additivity estimation: group(S4d-OdOsCs) + group(O2s-CsH) + group(O2s-S_DeH) + missing(O2d-S4d) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) + radical(O2sJ-(S4d-OdC))

S(828)

OC(C(C(C(S(=O)[O])(F)F)(F)F)(F)F)F

263.12

829.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-388.48	83.03	55.20	70.02	80.51	83.53
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-CsH) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cs-CsCsCsCs) + group(CsCFHO) + radical(Cs_P)

S(829)

OC(C(C([C](S(=O)(=O)O)F)(F)F)(F)F)F

261.13

830.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-339.86	79.62	52.44	66.88	78.43	82.31
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-CsH) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCFHO) + radical(CsCsCsF1s)

S(830)

OC(C([C](C(S(=O)(=O)O)(F)F)F)(F)F)F

261.13

831.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-338.28	79.99	52.10	66.39	78.19	82.25
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + group(O2s-CsH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFH) + longDistanceInteraction_noncyclic(Cs(F)-Cs(F)) + group(CsCFHO) + longDistanceInteraction_noncyclic(Cs(F)-Cs(F)) + radical(CsCsCsF1s)

S(831)

OC([C](C(C(S(=O)(=O)O)(F)F)(F)F)F)F

261.13

832.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-338.68	79.97	51.07	65.32	77.89	82.42
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + group(O2s-CsH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsOsHH) + radical(Csj(Cs-F1sF1sCs)(O2s-H)(H))

S(832)

O[CH]C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F

261.13

833.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-401.98	82.28	55.08	70.43	81.99	85.63
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-CsH) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) + radical(O2sJ-S2s)

S(833)

OC(C(C(C(S(=O)(=O)[O])(F)F)(F)F)(F)F)F

279.12

834.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-335.51	75.34	51.46	64.30	74.78	78.27
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFHH) + radical(Csj(Cs-CsF1sF1s)(F1s)(H))

S(834)

F[CH]C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F

263.12

835.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-375.72	80.13	53.87	68.49	79.96	83.97
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + group(O2s-CsH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) + radical(O2sj(Cs-CsF1sH))

S(835)

[O]C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)F

279.12

836.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-383.06	84.55	55.72	68.40	78.94	82.36
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + group(O2s-CsH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) + radical(Csj(Cs-F1sF1sCs)(F1s)(O2s-H))

S(836)

O[C](C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)F

279.12

837.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-301.30	65.41	46.24	58.98	69.26	73.10
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCFH) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F))

S(837)

FC=C(C(C(S(=O)(=O)O)(F)F)(F)F)F

244.12

838.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-282.33	49.26	36.32	46.38	53.30	56.18
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-CsH) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFFO) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2)

S(838)

OC(C(S(=O)(=O)O)(F)F)(F)F

198.10

839.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-375.96	66.00	55.15	69.18	81.74	84.58
Thermo group additivity estimation: group(S6dd-OdCdOO) + group(O2s-S_DeH) + group(O2s-CsH) + group(O2s-(Cds-Cd)(Cds-Cd)) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFHO) + group(Cds- CdsCsCs)

S(839)

FOS(=C(C(C(C(F)O)(F)F)(F)F)F)(=O)O

280.13

840.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-391.60	63.78	54.29	68.75	81.45	84.48
Thermo group additivity estimation: group(S6dd-OdCdOO) + group(O2s-CS6) + group(O2s-S_DeH) + group(O2s-CsH) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFFO) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFHO) + group(Cds- CdsCsCs)

S(840)

OC(C(C(OS(=C(F)F)(=O)O)(F)F)(F)F)F

280.13

841.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-352.73	73.24	49.17	62.83	74.11	78.08
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-CO) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cds-OdCsH)

S(841)

O=CC(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F

260.12

842.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-355.24	98.60	51.47	64.21	75.81	80.39
Thermo group additivity estimation: group(S6dd-OdOdCdOs) + group(O2s-CsH) + group(O2s-S_DeH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCFHO) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(Cds- CdsCsCs) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F))

S(842)

OC(C(C(=C(S(=O)(=O)O)F)F)(F)F)F

242.13

843.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-303.29	68.96	48.27	61.63	72.72	77.09
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + group(O2s-CsH) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCFHO) + longDistanceInteraction_noncyclic(Cs(F)-Cds(F)) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F))

S(843)

FC(=C(C(S(=O)(=O)O)(F)F)F)C(F)O

242.13

844.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-304.67	65.83	48.85	63.43	73.62	77.62
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + group(O2s-(Cds-Cd)H) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(Cs- CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cd(F)=CdOs) + group(Cds-CdsOsH)

S(844)

OC=C(C(C(S(=O)(=O)O)(F)F)(F)F)F

242.13

845.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-348.89	71.32	51.22	65.10	74.82	78.24
Thermo group additivity estimation: group(S6dd-OdOdCsOs) + group(O2s-S_DeH) + group(O2s-(Cds-Cd)H) + missing(O2d-S6dd) + missing(O2d-S6dd) + group(Cs- CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCFO) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F))

S(845)

OC(=C(C(C(S(=O)(=O)O)(F)F)(F)F)F)F

260.12

846.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-238.69	62.46	51.44	68.66	84.93	89.04
Thermo group additivity estimation: group(S6d-OdCCCH) + group(O2s-S_DeH) + group(O2s-S_DeH) + group(O2s-CsH) + missing(O2d-S6d) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) + radical(O2sJ-S6d)

S(846)

OC(C(C(C(S(=O)(O)[O])(F)F)(F)F)(F)F)F

281.13

847.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-348.40	119.38	61.07	80.29	95.72	98.83
Thermo group additivity estimation: group(S4s-CCCH) + group(O2s-S_nonDeH) + group(O2s-S_nonDeH) + group(O2s-S_nonDeH) + group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cs-CsCsCsCs) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) + radical(O2sJ-S2s)

S(847)

OC(C(C(C(S(O)(O)[O])(F)F)(F)F)(F)F)F

281.13

848.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-316.74	107.58	40.15	51.11	62.45	65.74
Thermo group additivity estimation: group(O2s-CsH) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCFHO) + group(CdCsCdF) + group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F))

S(848)

OC(F)C(F)(F)C(F)=C(F)F

180.05

849.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-264.26	117.41	41.86	51.68	62.41	65.15
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFH) + longDistanceInteraction_noncyclic(Cs(F)-Cs(F)) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCFHO) + longDistanceInteraction_noncyclic(Cs(F)-Cs(F)) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + radical(CsCsCsF1s) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))

S(849)

OC(F)[C](F)C(F)(F)[C](F)F

180.05

850.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-265.59	118.41	41.66	51.28	62.17	64.82
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsCsFH) + group(CsCFHO) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + radical(Csj(Cs-F1sF1sCs)(Cs-F1sF1sH)(F1s)) + radical(Csj(Cs-CsF1sH)(F1s)(F1s))

S(850)

OC(F)C(F)(F)[C](F)[C](F)F

180.05

851.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-264.65	117.40	40.84	50.61	62.11	65.32
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cs-CsOsHH) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(Csj(Cs-F1sF1sCs)(O2s-H)(H)) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))

S(851)

O[CH]C(F)(F)C(F)(F)[C](F)F

180.05

852.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-211.75	87.31	25.86	30.86	37.03	38.96
Thermo library: CHOF_G4

S(852)

OC(F)(F)[C](F)F

117.02

853.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-270.99	108.54	41.93	52.78	63.28	65.78
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFHO) + group(CsCsFHH) + radical(CsCCl_triplet)

S(853)

OC(F)C(F)(F)C(F)(F)[C]F

180.05

854.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-278.70	110.67	38.93	48.12	58.33	60.97
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-CO) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cds-OdCsH) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))

S(854)

O=CC(F)(F)C(F)(F)[C](F)F

179.04

855.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-232.77	103.69	36.49	47.11	57.97	61.30
Thermo group additivity estimation: group(O2s-CsH) + group(CsCCFH) + longDistanceInteraction_noncyclic(Cs(F)-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)-Cds(F)) + group(CsCFHO) + longDistanceInteraction_noncyclic(Cs(F)-Cs(F)) + group(CdCsCdF) + group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) + radical(CsCdCsF1s)

S(855)

OC(F)[C](F)C(F)=C(F)F

161.05

856.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-230.39	103.37	37.98	48.48	57.66	60.68
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cd(F)=CdOs) + group(Cds-CdsOsH) + radical(Csj(Cs-F1sF1sCd)(F1s)(F1s))

S(856)

OC=C(F)C(F)(F)[C](F)F

161.05

857.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-274.62	108.86	40.38	50.03	58.96	61.23
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCFO) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + radical(Csj(Cs-F1sF1sCd)(F1s)(F1s))

S(857)

OC(F)=C(F)C(F)(F)[C](F)F

179.04

858.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-368.96	117.40	43.77	55.40	67.62	70.86
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFH) + longDistanceInteraction_noncyclic(Cs(F)-Cs(F)) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCFHO) + longDistanceInteraction_noncyclic(Cs(F)-Cs(F)) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + radical(CsCsCsF1s)

S(858)

OC(F)[C](F)C(F)(F)C(F)(F)F

199.05

859.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-366.91	116.76	43.42	55.10	67.54	70.84
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsCsFH) + group(CsCFHO) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + radical(Csj(Cs-F1sF1sCs)(Cs-F1sF1sF1s)(F1s))

S(859)

OC(F)C(F)(F)[C](F)C(F)(F)F

199.05

860.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-368.99	116.80	42.60	54.44	67.42	71.27
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cs-CsOsHH) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + radical(Csj(Cs-F1sF1sCs)(O2s-H)(H))

S(860)

O[CH]C(F)(F)C(F)(F)C(F)(F)F

199.05

862.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-260.00	100.83	34.80	42.26	51.55	54.54
Thermo library: CHOF_G4

S(862)

O[C](F)C(F)(F)C(F)F

149.04

864.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-323.41	106.31	41.04	52.11	62.76	66.00
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCFO) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F))

S(864)

OC(F)=C(F)C(F)(F)C(F)F

180.05

865.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-267.14	120.08	42.46	50.79	61.31	64.11
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsCsFH) + group(CsCFHO) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + radical(Csj(Cs-F1sF1sCs)(Cs-F1sF1sH)(F1s)) + radical(Csj(Cs-F1sF1sCs)(F1s)(O2s-H))

S(865)

O[C](F)C(F)(F)[C](F)C(F)F

180.05

866.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-267.06	119.59	42.03	50.43	61.27	64.23
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFH) + longDistanceInteraction_noncyclic(Cs(F)-Cs(F)) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFHO) + longDistanceInteraction_noncyclic(Cs(F)-Cs(F)) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + radical(CsCsCsF1s) + radical(Csj(Cs-F1sCsH)(F1s)(O2s-H))

S(866)

O[C](F)[C](F)C(F)(F)C(F)F

180.05

867.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-265.15	118.02	43.13	51.24	61.41	64.20
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFHO) + group(CsCsFHH) + radical(Csj(Cs-F1sF1sCs)(F1s)(O2s-H)) + radical(Csj(Cs- CsF1sF1s)(F1s)(H))

S(867)

O[C](F)C(F)(F)C(F)(F)[CH]F

180.05

868.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-303.65	120.06	43.76	52.51	62.96	65.95
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFHO) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(O2sj(Cs-CsF1sH)) + radical(Csj(Cs-F1sF1sCs)(F1s)(O2s-H))

S(868)

[O][C](F)C(F)(F)C(F)(F)C(F)F

198.04

869.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-361.94	116.66	46.50	57.30	68.43	70.99
Thermo group additivity estimation: group(O2s-CsH) + group(CsCCFO) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + radical(Csj(Cs-F1sO2sCs)(F1s)(F1s))

S(869)

OC(F)([C](F)F)C(F)(F)C(F)F

199.05

870.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-244.99	110.20	43.25	53.28	62.57	64.65
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cs-CsOsHH) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(CH2_triplet)

S(870)

O[C]C(F)(F)C(F)(F)C(F)F

180.05

871.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-239.02	102.60	38.60	48.84	58.92	61.50
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(CsCCFH) + longDistanceInteraction_noncyclic(Cs(F)-Cds(F)) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCFO) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + radical(Csj(Cs-F1sF1sH)(F1s)(Cd-F1sCd))

S(871)

OC(F)=C(F)[C](F)C(F)F

161.05

872.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-225.91	106.44	37.72	46.68	56.63	59.56
Thermo group additivity estimation: group(O2s-CsH) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCFHO) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCFH) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + radical(CsCsF1sO2s)

S(872)

O[C](F)C(F)(F)C(F)=CF

161.05

873.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-270.10	110.87	40.03	48.90	58.23	60.51
Thermo group additivity estimation: group(O2s-CsH) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCFHO) + group(CdCsCdF) + group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) + radical(CsCsF1sO2s)

S(873)

O[C](F)C(F)(F)C(F)=C(F)F

179.04

874.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-366.54	119.65	44.73	55.75	67.45	70.48
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsCsFH) + group(CsCFFO) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + radical(Csj(Cs-F1sF1sCs)(Cs-F1sF1sH)(F1s))

S(874)

OC(F)(F)C(F)(F)[C](F)C(F)F

199.05

875.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-367.19	119.12	44.61	55.85	67.57	70.66
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFFO) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + radical(CsCsCsF1s)

S(875)

OC(F)(F)[C](F)C(F)(F)C(F)F

199.05

876.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-359.55	117.59	45.41	56.20	67.55	70.56
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFFO) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFHH) + radical(Csj(Cs-CsF1sF1s)(F1s)(H))

S(876)

OC(F)(F)C(F)(F)C(F)(F)[CH]F

199.05

877.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-289.49	94.25	30.73	38.67	47.87	50.66
Thermo library: CHOF_G4

S(877)

O=C(F)C(F)(F)C(F)F

148.03

878.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-297.78	112.87	38.02	47.52	58.25	60.92
Thermo group additivity estimation: group(CsCsCsFH) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-CO) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(COCsFO) + radical(CsCsCsF1s)

S(878)

O=C(F)C(F)(F)[C](F)C(F)F

179.04

879.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-307.11	107.93	37.76	48.09	58.94	61.99
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFH) + longDistanceInteraction_noncyclic(Cs(F)-CO) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(COCsFO) + radical(CsCOCsF1s)

S(879)

O=C(F)[C](F)C(F)(F)C(F)F

179.04

880.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-295.15	111.34	38.82	47.86	58.22	60.82
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-CO) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsFHH) + group(COCsFO) + radical(Csj(Cs-CsF1sF1s)(F1s)(H))

S(880)

O=C(F)C(F)(F)C(F)(F)[CH]F

179.04

881.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-289.40	109.84	37.68	47.57	58.27	61.08
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-CO) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cds-OdCsH) + radical(COj(Cs-F1sF1sCs)(O2d))

S(881)

O=[C]C(F)(F)C(F)(F)C(F)F

179.04

882.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-285.33	114.57	42.44	52.52	64.24	66.97
Thermo group additivity estimation: group(O2sCF) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCFO) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F))

S(882)

FOC(F)=C(F)C(F)(F)C(F)F

198.04

883.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-366.16	108.73	42.54	54.80	65.50	68.05
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(CsCFFO) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CdCFO) + group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F))

S(883)

FC(F)=C(F)OC(F)(F)C(F)F

198.04

884.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-260.38	99.72	32.58	42.02	52.87	56.52
Thermo group additivity estimation: group(CsCFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCCF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + longDistanceInteraction_noncyclic(Cd(F)-CO) + group(COCFO)

S(884)

O=C(F)C(F)=C(F)C(F)F

160.04

885.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-260.04	101.13	34.39	43.03	52.93	55.78
Thermo group additivity estimation: group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-CO) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(COCsFO) + group(CdCFH) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F))

S(885)

O=C(F)C(F)(F)C(F)=CF

160.04

886.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-241.48	100.78	34.58	43.66	53.19	56.11
Thermo group additivity estimation: missing(O2d-Cdd) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cd(Cdd-Od)CF) + missing(Cdd-CdO2d)

S(886)

O=C=C(F)C(F)(F)C(F)F

160.04

887.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-304.24	105.55	36.70	45.25	54.53	56.73
Thermo group additivity estimation: group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-CO) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CdCsCdF) + group(COCsFO) + group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F))

C4F6O(887)

O=C(F)C(F)(F)C(F)=C(F)F

178.03

888.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-488.02	118.22	50.54	66.62	81.63	85.50
Thermo group additivity estimation: group(CsCsCsFF) + group(CsCCFF) + group(CsCCFF) + group(CsCdFFF) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cds(F)) + group(Cds-CdsCsCs) + group(CdCsCdF) + longDistanceInteraction_cyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + ring(Cyclopentene)

C6F10(888)

FC1=C(C(F)(F)F)C(F)(F)C(F)(F)C1(F)F

262.05

889.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-431.96	131.78	50.91	65.18	80.49	85.15
Thermo group additivity estimation: group(Cs-CsCsCsH) + group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsCsFH) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + ring(Cyclopentane) + radical(Tertalkyl) + radical(CsCsCsF1s) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)-Cs(F))

C6F10(889)

F[C]1C(F)(F)[C](C(F)(F)F)C(F)(F)C1(F)F

262.05

890.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-432.04	131.62	51.02	65.08	80.38	85.08
Thermo group additivity estimation: group(Cs-CsCsCsH) + group(CsCsCsFF) + group(CsCsCsFH) + group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + ring(Cyclopentane) + radical(Tertalkyl) + radical(CsCsCsF1s) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2)

C6F10(890)

F[C]1[C](C(F)(F)F)C(F)(F)C(F)(F)C1(F)F

262.05

891.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-502.57	128.19	55.56	73.62	88.74	92.19
Thermo group additivity estimation: group(Cs-CsCsCsCs) + group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CsCsFFH) + ring(Cs- Cs-Cs(F)(F)-Cs) + radical(CsCsF1sF1s) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2)

C6F11(891)

F[C](F)C1(C(F)(F)F)C(F)(F)C(F)(F)C1(F)F

281.05

892.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-306.69	104.18	43.25	56.28	67.44	70.88
Thermo group additivity estimation: group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsCsFF) + group(Cs-CsCsHH) + ring(Cyclopentane) + radical(CCJ2_triplet) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2)

C5F8(892)

FC1(F)[C]C(F)(F)C(F)(F)C1(F)F

212.04

893.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-492.29	139.48	57.19	71.78	86.26	89.28
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCdFFF) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cds(F)2) + group(Cds-CdsCsCs) + group(CdCFF) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))

C6F11(893)

F[C](F)C(F)(F)C(F)(F)C(=C(F)F)C(F)(F)F

281.05

894.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-388.75	115.97	46.84	60.35	75.25	78.79
Thermo group additivity estimation: group(Cs-CsCsCsH) + group(CsCCFF) + group(CsCCFF) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CdCsCdF) + group(CdCsCdF) + ring(Cyclopentene) + radical(Tertalkyl) + longDistanceInteraction_cyclic(Cds(F)=Cds(F)) + longDistanceInteraction_cyclic(Cds(F)=Cds(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cds(F))

C6F9(894)

FC1=C(F)C(F)(F)[C](C(F)(F)F)C1(F)F

243.05

895.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-403.67	116.43	46.66	62.40	76.98	80.72
Thermo group additivity estimation: group(CsCsCsFF) + group(CsCCFF) + group(CsCCFH) + group(CsCdFFF) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cds(F)) + group(Cds-CdsCsCs) + group(CdCsCdF) + ring(Cyclopentene) + radical(CsCdCsF1s) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)-Cds(F)) + longDistanceInteraction_cyclic(Cs(F)-Cs(F))

C6F9(895)

F[C]1C(F)=C(C(F)(F)F)C(F)(F)C1(F)F

243.05

897.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-485.23	143.75	61.14	76.22	90.78	93.97
Thermo group additivity estimation: group(Cs-CsCsCsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + radical(Csj(Cs- CsF1sF1s)(F1s)(F1s)) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))

S(897)

F[C](F)C(F)(F)C(C(F)(F)F)C(F)(F)[C](F)F

282.05

898.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-481.29	145.44	60.22	75.57	90.48	93.94
Thermo group additivity estimation: group(Cs-CsCsCsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CsCsFFH) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(Csj(Cs- CsCsH)(F1s)(F1s)) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))

S(898)

F[C](F)C(C(F)(F)F)C(F)(F)C(F)(F)[C](F)F

282.05

899.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-477.94	148.79	59.88	74.55	90.13	93.28
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cs-CsCsHH) + group(CsCsFFF) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(Csj(Cs-F1sF1sCs)(Cs-F1sF1sF1s)(H)) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))

S(899)

F[C](F)C(F)(F)C(F)(F)C(F)(F)[CH]C(F)(F)F

282.05

900.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-476.43	126.38	51.86	68.65	85.06	90.61
Thermo group additivity estimation: group(Cs-CsCsCsH) + group(CsCsCsFF) + group(CsCsCsFH) + group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + ring(Cyclopentane) + radical(CsCsCsF1s) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2)

S(900)

F[C]1C(C(F)(F)F)C(F)(F)C(F)(F)C1(F)F

263.06

901.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-476.36	126.54	51.74	68.75	85.18	90.67
Thermo group additivity estimation: group(Cs-CsCsCsH) + group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsCsFH) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + ring(Cyclopentane) + radical(CsCsCsF1s) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2)

S(901)

F[C]1C(F)(F)C(C(F)(F)F)C(F)(F)C1(F)F

263.06

902.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-470.67	124.93	53.39	70.14	85.84	90.89
Thermo group additivity estimation: group(Cs-CsCsCsH) + group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsFFH) + ring(Cyclopentane) + radical(Csj(Cs-CsCsH)(F1s)(F1s)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2)

S(902)

F[C](F)C1C(F)(F)C(F)(F)C(F)(F)C1(F)F

263.06

903.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-367.43	108.62	42.52	56.03	69.54	74.01
Thermo group additivity estimation: group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsCsFF) + group(Cs-CsCsHH) + ring(Cyclopentane) + radical(Cs_S) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2)

C5HF8(903)

FC1(F)[CH]C(F)(F)C(F)(F)C1(F)F

213.05

904.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-433.12	113.69	47.37	63.97	79.97	84.74
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(CsCsCsFF) + group(CsCCFF) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cds(F)) + group(CdCsCdF) + group(CdCsCdF) + longDistanceInteraction_cyclic(Cds(F)=Cds(F)) + longDistanceInteraction_cyclic(Cds(F)=Cds(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cs(F)2) + ring(Cyclopentene)

C6HF9(904)

FC1=C(F)C(F)(F)C(F)(F)C1C(F)(F)F

244.06

905.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-433.15	112.11	47.66	63.93	79.96	84.28
Thermo group additivity estimation: group(Cs-CsCsCsH) + group(CsCCFF) + group(CsCCFF) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CdCsCdF) + group(CdCsCdF) + longDistanceInteraction_cyclic(Cds(F)=Cds(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_cyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_cyclic(Cds(F)=Cds(F)) + ring(Cyclopentene)

C6HF9(905)

FC1=C(F)C(F)(F)C(C(F)(F)F)C1(F)F

244.06

906.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-317.29	86.78	27.84	34.92	42.58	44.84
Thermo library: CHOF_G4

S(906)

OC(F)(F)C(F)(F)F

136.02

907.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-264.03	98.13	34.74	42.90	52.06	54.73
Thermo library: CHOF_G4

S(907)

OC(F)[C](F)C(F)(F)F

149.04

908.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-270.77	96.06	32.52	41.80	52.14	55.35
Thermo library: CHOF_G4

S(908)

O[CH]C(F)(F)C(F)(F)F

149.04

909.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-217.55	69.55	16.15	21.24	26.57	28.29
Thermo library: CHOF_G4

CHF3O(909)

OC(F)(F)F

86.01

911.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-232.26	86.03	29.33	38.38	47.53	49.97
Thermo library: CHOF_G4

S(911)

OC=C(F)C(F)(F)F

130.04

912.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-214.83	89.37	31.48	38.64	46.67	49.39
Thermo library: CHOF_G4

S(912)

OC(F)C(F)=C(F)F

130.04

913.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-274.97	91.45	32.25	40.06	48.24	50.40
Thermo library: CHOF_G4

S(913)

OC(F)=C(F)C(F)(F)F

148.03

914.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
11.96	69.59	14.62	17.35	21.33	22.93
Thermo library: CHOF_G4

C2HFO(914)

O=C[C]F

60.03

915.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-194.83	94.79	31.24	39.28	47.73	50.60
Thermo library: CHOF_G4

S(915)

FOC=C(F)C(F)(F)F

148.03

917.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-181.19	93.03	28.68	34.96	42.46	44.81
Thermo library: CHOF_G4

S(917)

O=CC(F)(F)[C](F)F

129.03

918.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-89.99	71.68	16.68	21.26	27.17	29.30
Thermo library: CHOF_G4

S(918)

O=C[C](F)F

79.03

919.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-248.00	94.34	30.05	37.12	44.23	46.12
Thermo library: CHOF_G4

C3F5O(919)

O=[C]C(F)(F)C(F)(F)F

147.02

920.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-144.95	81.18	22.90	29.27	37.67	40.37
Thermo library: CHOF_G4

S(920)

O=CC(F)=C(F)F

110.03

921.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-252.73	91.45	30.95	40.58	51.88	55.79
Thermo library: CHOF_G4

S(921)

[O]CC(F)(F)C(F)(F)F

149.04

922.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-86.76	77.94	20.46	26.58	33.03	34.99
Thermo library: CHOF_G4

S(922)

FOC=C(F)F

98.02

923.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-168.01	92.06	27.23	33.98	42.38	44.70
Thermo library: CHOF_G4

S(923)

F[C](F)OC=C(F)F

129.03

924.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-167.75	91.18	25.90	33.35	41.99	44.68
Thermo library: CHOF_G4

S(924)

F[C]=COC(F)(F)F

129.03

925.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-213.90	95.12	28.66	36.14	43.96	46.08
Thermo library: CHOF_G4

C3F5O(925)

FC(F)=[C]OC(F)(F)F

147.02

926.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-201.41	119.24	31.21	38.85	49.40	52.42
Thermo group additivity estimation: group(O2s-CsCs) + group(CsFFFO) + group(CsCFFH) + group(CsJ2_singlet-CsH)

S(926)

FC(F)[C-]=[O+]C(F)(F)F

148.03

927.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-224.80	96.66	30.19	38.74	47.84	50.40
Thermo group additivity estimation: group(O2s-CsCs) + group(CsCFHO) + group(CsFFFO) + group(CJ2_singlet-FCs)

S(927)

F[C]C(F)OC(F)(F)F

148.03

928.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-157.64	85.62	26.29	32.21	38.79	40.58
Thermo library: CHOF_G4

C3F4O(928)

FC#COC(F)(F)F

128.02

929.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-97.77	80.13	20.82	25.08	31.30	33.16
Thermo group additivity estimation: group(O2s-CsCs) + group(CsFFFO) + group(CsJ2_singlet-CsH)

S(929)

[C-]=[O+]C(F)(F)F

98.02

930.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-360.58	104.81	36.77	47.49	59.56	63.63
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs- CsOsHH) + group(CsCFFO) + group(CsFFFO)

S(930)

OC(F)(F)COC(F)(F)F

166.05

931.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-358.34	107.82	36.41	47.29	59.35	63.26
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs- CsOsOsH) + group(CsCsFFH) + group(CsFFFO)

S(931)

OC(OC(F)(F)F)C(F)F

166.05

932.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-265.66	99.55	32.16	40.59	51.23	54.36
Thermo library: CHOF_G4

S(932)

F[C](F)COC(F)(F)F

149.04

933.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-268.79	101.62	31.45	40.16	51.26	54.49
Thermo library: CHOF_G4

S(933)

FC(F)[CH]OC(F)(F)F

149.04

934.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
107.33	55.45	7.61	6.98	7.63	7.62
Thermo library: FFCM1(-) + radical(CdCdJ2_triplet)

CO(934)

[C]=O

28.01

935.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-306.17	96.70	35.57	45.10	56.06	59.54
Thermo library: CHOF_G4

S(935)

OC(F)C(F)(F)C(F)F

150.05

936.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-361.43	100.48	37.41	47.20	57.18	60.63
Thermo library: CHOF_G4

S(936)

OC(F)(F)C(F)(F)C(F)F

168.04

937.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-312.80	114.98	41.92	53.37	66.15	69.98
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFH) + longDistanceInteraction_noncyclic(Cs(F)-Cs(F)) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCFHO) + longDistanceInteraction_noncyclic(Cs(F)-Cs(F)) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + radical(CsCsCsF1s)

S(937)

OC(F)[C](F)C(F)(F)C(F)F

181.06

938.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-313.73	115.14	42.38	53.75	66.26	69.86
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsCsFH) + group(CsCFHO) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + radical(Csj(Cs-F1sF1sCs)(Cs-F1sF1sH)(F1s))

S(938)

OC(F)C(F)(F)[C](F)C(F)F

181.06

939.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-313.20	114.97	40.89	52.29	65.85	70.15
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(Cs-CsOsHH) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + radical(Csj(Cs-F1sF1sCs)(O2s-H)(H))

S(939)

O[CH]C(F)(F)C(F)(F)C(F)F

181.06

940.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-311.75	113.09	43.06	54.19	66.37	69.94
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFHO) + group(CsCsFHH) + radical(Csj(Cs-CsF1sF1s)(F1s)(H))

S(940)

OC(F)C(F)(F)C(F)(F)[CH]F

181.06

941.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-327.25	108.24	38.99	49.81	62.07	65.81
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-CO) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(Cds-OdCsH)

S(941)

O=CC(F)(F)C(F)(F)C(F)F

180.05

942.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-274.04	104.95	37.23	47.83	60.32	64.57
Thermo group additivity estimation: group(O2s-CsH) + group(CsCFHO) + longDistanceInteraction_noncyclic(Cs(F)-Cds(F)) + group(CsCFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F))

S(942)

OC(F)C(F)=C(F)C(F)F

162.06

943.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-279.19	100.82	38.64	50.53	61.49	65.41
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cd(F)=CdOs) + group(Cds-CdsOsH)

S(943)

OC=C(F)C(F)(F)C(F)F

162.06

944.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-272.54	103.15	37.83	48.90	60.84	64.79
Thermo group additivity estimation: group(O2s-CsH) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCFHO) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCFH) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F))

S(944)

OC(F)C(F)(F)C(F)=CF

162.06

945.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-354.30	110.34	41.53	54.28	65.84	68.91
Thermo group additivity estimation: group(CsCdFFF) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cds(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cds(F)) + group(Cds-Cds(Cds-Cds)Cs) + group(CdCCF) + group(CdCFF) + group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F))

C5F8(945)

FC(F)=C(F)C(=C(F)F)C(F)(F)F

212.04

946.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-312.80	123.04	42.13	54.18	66.51	69.40
Thermo group additivity estimation: group(CsCdFFF) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cds(F)) + group(CsCFFH) + group(CsCFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(Cds- CdsCsCs) + group(CdCsCdF) + radical(Csj(Cd-CsCd)(F1s)(F1s)) + radical(Csj(Cd-F1sCd)(F1s)(F1s))

C5F8(946)

F[C](F)C(F)=C([C](F)F)C(F)(F)F

212.04

947.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-296.45	122.76	43.28	54.25	65.97	68.25
Thermo group additivity estimation: group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFFH) + group(Cds- CdsCsCs) + group(CdCFF) + radical(Csj(Cs-F1sF1sCd)(F1s)(F1s)) + radical(Csj(Cd- CsCd)(F1s)(F1s))

C5F8(947)

F[C](F)C(=C(F)F)C(F)(F)[C](F)F

212.04

948.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-288.81	119.98	44.32	54.74	65.30	67.41
Thermo group additivity estimation: group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCdFFF) + group(Cds- CdsCsCs) + group(CdCFH) + radical(Csj(Cs-F1sF1sCd)(F1s)(F1s)) + radical(Cdj(Cd- CsCs)(F1s))

C5F8(948)

F[C]=C(C(F)(F)F)C(F)(F)[C](F)F

212.04

949.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-414.10	115.82	43.42	57.37	70.83	75.16
Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)3) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)3) + group(CdCsCdF) + group(CdCFF) + longDistanceInteraction_noncyclic(Cds(F)2=Cds(F)) + radical(Allyl_T)

C5F9(949)

FC(F)=C(F)[C](C(F)(F)F)C(F)(F)F

231.04

950.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-305.09	113.54	42.87	54.41	65.52	67.80
Thermo group additivity estimation: group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsFHH) + group(CsCdFFF) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cds(F)2) + group(Cds-CdsCsCs) + group(CdCFF) + radical(CsCCl_triplet)

C5F8(950)

F[C]C(F)(F)C(=C(F)F)C(F)(F)F

212.04

951.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-295.56	105.45	36.13	45.44	55.27	58.07
Thermo library: CHOF_G4

C4F7(951)

F[C](F)C(=C(F)F)C(F)(F)F

181.03

952.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-310.89	115.46	42.33	53.71	64.98	67.54
Thermo group additivity estimation: group(CsCCFF) + group(CsCdFFF) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cds(F)2) + group(Cds-CdsCsCs) + group(CdCFF) + group(CJ2_singlet-FCs)

C5F8(952)

F[C]C(F)(F)C(=C(F)F)C(F)(F)F

212.04

953.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-416.13	117.62	45.18	58.55	71.03	74.16
Thermo group additivity estimation: group(CsCCFH) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)) + group(CsCdFFF) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cds(F)2) + group(Cds-CdsCsCs) + group(CdCFF) + radical(CsCdCsF1s)

C5F9(953)

F[C](C(=C(F)F)C(F)(F)F)C(F)(F)F

231.04

954.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-401.40	122.63	45.81	58.38	71.24	73.92
Thermo group additivity estimation: group(CsCCFF) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + group(CsCFFH) + group(Cds- CdsCsCs) + group(CdCFF) + radical(Csj(Cd-CsCd)(F1s)(F1s))

C5F9(954)

F[C](F)C(=C(F)F)C(F)(F)C(F)(F)F

231.04

955.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-393.76	119.85	46.88	58.81	70.59	73.05
Thermo group additivity estimation: group(CsCCFF) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + group(CsCdFFF) + group(Cds- CdsCsCs) + group(CdCFH) + radical(Cdj(Cd-CsCs)(F1s))

C5F9(955)

F[C]=C(C(F)(F)F)C(F)(F)C(F)(F)F

231.04

956.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-386.81	129.12	49.49	60.95	73.89	77.05
Thermo group additivity estimation: group(Cs-CsCsCsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CsCsFFH) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + radical(Tertalkyl) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))

C5HF9(956)

F[C](F)C(F)(F)[C](C(F)F)C(F)(F)F

232.05

958.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-480.74	132.51	54.48	69.34	83.43	87.10
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFFO) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + radical(Csj(Cs- CsF1sF1s)(F1s)(F1s))

S(958)

OC(F)(F)C(C(F)(F)F)C(F)(F)[C](F)F

249.05

959.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-470.74	131.55	56.41	70.99	84.02	87.36
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsOs) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-CsOs) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CsCsFFH) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + radical(Csj(Cs-CsF1sF1s)(F1s)(F1s))

S(959)

OC(C(F)F)(C(F)(F)F)C(F)(F)[C](F)F

249.05

960.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-287.74	116.59	41.96	54.74	66.64	69.38
Thermo group additivity estimation: group(Cs-CsCsCsCs) + group(CsCsCsFF) + group(CsCsCsFH) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CsCsFFH) + ring(Cs(F)(F)-Cs(C)-Cs) + radical(CsCsCsF1s) + radical(CsCsF1sF1s) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(3ring-Cs(F)2-Cs(F))

C5F8(960)

F[C](F)C1(C(F)(F)F)[C](F)C1(F)F

212.04

961.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-279.56	114.33	44.26	56.47	67.64	69.43
Thermo group additivity estimation: group(Cs-CsCsCsCs) + group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsFFH) + group(CsCsFFH) + ring(Cs(F)(F)-Cs(C)-Cs) + radical(CsCsF1sF1s) + radical(CsCsF1sF1s) + longDistanceInteraction_cyclic(3ring-Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(3ring-Cs(F)2-Cs(F)2)

C5F8(961)

F[C](F)C1([C](F)F)C(F)(F)C1(F)F

212.04

962.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-385.69	119.03	45.69	57.34	70.85	74.15
Thermo group additivity estimation: group(Cs-CsCsCsH) + group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + ring(Cs(F)(F)-Cs(C)-Cs) + radical(Tertalkyl) + longDistanceInteraction_cyclic(3ring-Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(3ring-Cs(F)2-Cs(F)2)

C5F9(962)

FC(F)(F)C(F)(F)[C]1C(F)(F)C1(F)F

231.04

963.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-288.43	106.64	42.24	55.86	67.72	70.13
Thermo group additivity estimation: group(Cs-CsCsCsCs) + group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CsCsFHH) + ring(Cs(F)(F)-Cs(C)-Cs) + radical(CsCCl_triplet) + longDistanceInteraction_cyclic(3ring-Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(3ring-Cs(F)2-Cs(F)2)

C5F8(963)

F[C]C1(C(F)(F)F)C(F)(F)C1(F)F

212.04

964.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-224.29	106.24	38.45	50.55	61.05	63.19
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsCs) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cds(F)) + group(CsCsFFH) + group(CdCsCdF) + group(CdCsCdF) + ring(Cs-Cd(F)-Cd) + radical(CsCsF1sF1s) + longDistanceInteraction_cyclic(Cds(F)=Cds(F)) + longDistanceInteraction_cyclic(Cds(F)=Cds(F))

C5F7(964)

F[C](F)C1(C(F)(F)F)C(F)=C1F

193.04

965.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-289.56	108.75	41.40	55.10	67.30	70.18
Thermo group additivity estimation: group(Cs-CsCsCsCs) + group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CJ2_singlet-FCs) + longDistanceInteraction_cyclic(3ring-Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(3ring-Cs(F)2-Cs(F)2) + ring(Cs(F)(F)-Cs(C)-Cs)

C5F8(965)

F[C]C1(C(F)(F)F)C(F)(F)C1(F)F

212.04

966.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-391.02	115.95	43.61	58.41	72.18	75.58
Thermo group additivity estimation: group(Cs-CsCsCsCs) + group(CsCsCsFF) + group(CsCsCsFH) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)3) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)3) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + ring(Cs(F)(F)-Cs(C)-Cs) + radical(CsCsCsF1s) + longDistanceInteraction_cyclic(Cs(F)-Cs(F)) + longDistanceInteraction_cyclic(3ring-Cs(F)2-Cs(F))

C5F9(966)

F[C]1C(F)(F)C1(C(F)(F)F)C(F)(F)F

231.04

967.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-426.57	111.56	45.96	62.03	76.80	80.46
Thermo group additivity estimation: group(Cs-CsCsCsCs) + group(CsCsCsFF) + group(CsCsCsFF) + group(CsCsFFH) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + longDistanceInteraction_cyclic(3ring-Cs(F)2-Cs(F)2) + longDistanceInteraction_cyclic(3ring-Cs(F)2-Cs(F)2) + ring(Cs(F)(F)-Cs(C)-Cs)

C5HF9(967)

FC(F)C1(C(F)(F)F)C(F)(F)C1(F)F

232.05

968.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-339.52	101.95	35.65	45.76	58.19	61.47
Thermo library: CHOF_G4

C4HF7(968)

FC(F)=C(C(F)F)C(F)(F)F

182.04

969.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-208.52	96.52	31.54	40.88	49.77	51.89
Thermo group additivity estimation: group(CsCdFFF) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cds(F)2) + group(Cds-CdsCsCs) + group(CdCFF) + group(CJ2_singlet-FC)

C4F6(969)

F[C]C(=C(F)F)C(F)(F)F

162.03

970.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-394.08	103.75	38.14	48.90	59.66	62.80
Thermo library: CHOF_G4

C4F8(970)

FC(F)=C(C(F)(F)F)C(F)(F)F

200.03

971.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-359.31	115.13	43.32	56.70	69.82	73.47
Thermo group additivity estimation: group(CsCCFH) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCdFFF) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cds(F)2) + group(Cds-CdsCsCs) + group(CdCFF) + radical(CsCdCsF1s)

C5HF8(971)

F[C](C(=C(F)F)C(F)(F)F)C(F)F

213.05

972.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-345.63	119.68	43.09	55.88	68.80	72.39
Thermo group additivity estimation: group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsFHH) + group(CsCdFFF) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cds(F)2) + group(Cds-CdsCsCs) + group(CdCFF) + radical(Csj(Cs-F1sF1sCd)(F1s)(H))

C5HF8(972)

F[CH]C(F)(F)C(=C(F)F)C(F)(F)F

213.05

973.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-345.25	120.21	43.96	56.34	69.77	73.04
Thermo group additivity estimation: group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFFH) + group(Cds- CdsCsCs) + group(CdCFF) + radical(Csj(Cd-CsCd)(F1s)(F1s))

C5HF8(973)

F[C](F)C(=C(F)F)C(F)(F)C(F)F

213.05

974.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-337.61	117.43	44.98	56.80	69.10	72.16
Thermo group additivity estimation: group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCdFFF) + group(Cds- CdsCsCs) + group(CdCFH) + radical(Cdj(Cd-CsCs)(F1s))

C5HF8(974)

F[C]=C(C(F)(F)F)C(F)(F)C(F)F

213.05

975.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-385.29	123.68	49.46	62.44	74.93	78.04
Thermo group additivity estimation: group(CsCCCF) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CJ2_singlet-FCs)

C5HF9(975)

F[C]C(F)(C(F)(F)F)C(F)(F)C(F)F

232.05

976.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-452.99	119.93	45.06	59.21	73.74	78.13
Thermo group additivity estimation: group(CsCdFFF) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cds(F)) + group(CsCdFFF) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cds(F)) + group(CsCFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(Cds-CdsCsCs) + group(CdCsCdF)

C5HF9(976)

FC(=C(C(F)(F)F)C(F)(F)F)C(F)F

232.05

977.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-310.10	105.91	39.22	52.02	64.27	67.92
Thermo group additivity estimation: group(CsCdFFF) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cds(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cds(F)) + group(Cds-Cds(Cds-Cds)Cs) + group(CdCCF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCFF) + group(CdCFH) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F))

C5HF7(977)

FC=C(F)C(=C(F)F)C(F)(F)F

194.05

978.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-432.27	125.58	49.43	63.83	78.29	82.54
Thermo group additivity estimation: group(Cs-CsCsCsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CsCsFFH) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + radical(Csj(Cs-CsCsH)(F1s)(F1s))

S(978)

F[C](F)C(C(F)(F)F)C(F)(F)C(F)F

233.05

979.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-435.36	126.69	49.55	62.63	77.63	81.87
Thermo group additivity estimation: group(Cs-CsCsCsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CsCsFFH) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + radical(Tertalkyl)

S(979)

FC(F)[C](C(F)(F)F)C(F)(F)C(F)F

233.05

980.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-529.28	130.08	54.53	71.09	87.13	91.97
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCFFO) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2)

S(980)

OC(F)(F)C(C(F)(F)F)C(F)(F)C(F)F

250.06

981.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-519.29	129.11	56.46	72.72	87.73	92.22
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsCsOs) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-CsOs) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CsCsFFH) + group(CsCsFFH) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2)

S(981)

OC(C(F)F)(C(F)(F)F)C(F)(F)C(F)F

250.06

982.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-557.53	133.88	58.02	74.05	89.31	93.27
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2)

S(982)

OC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

268.05

983.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-605.34	138.39	60.36	76.00	90.50	93.85
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFFO) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2)

S(983)

OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

286.04

984.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-560.95	147.04	64.67	80.39	96.12	99.65
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CsCsFHH) + radical(Csj(Cs-CsF1sF1s)(F1s)(H))

S(984)

F[CH]C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

301.05

985.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-601.16	151.82	67.08	84.56	101.32	105.33
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + radical(O2sj(Cs-CsF1sH))

S(985)

[O]C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

317.05

986.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-608.51	156.25	68.92	84.51	100.28	103.73
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFHO) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + radical(Csj(Cs-F1sF1sCs)(F1s)(O2s-H))

S(986)

O[C](F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

317.05

987.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-526.75	137.10	59.45	75.05	90.62	94.46
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCFH) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F))

S(987)

FC=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

282.05

988.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-507.77	120.96	49.51	62.53	74.58	77.60
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCFFO) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2)

S(988)

OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F

236.04

989.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-578.17	144.94	62.38	78.89	95.47	99.44
Thermo group additivity estimation: group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-CO) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(Cds-OdCsH)

S(989)

O=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

298.05

990.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-530.84	141.49	60.01	77.07	93.84	98.18
Thermo group additivity estimation: group(O2s-CsH) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCFHO) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cds(F)) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F))

S(990)

OC(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)F

280.06

991.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-531.86	141.45	59.95	76.98	93.85	98.26
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + group(CsCFHO) + group(CsCdFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cds(F)) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F))

S(991)

OC(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)F

280.06

992.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-529.64	140.94	60.68	77.19	93.86	98.31
Thermo group additivity estimation: group(O2s-CsH) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CsCFHO) + longDistanceInteraction_noncyclic(Cs(F)-Cds(F)) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F))

S(992)

OC(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)F

280.06

993.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-530.11	137.52	62.04	79.64	94.86	99.08
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cd(F)=CdOs) + group(Cds-CdsOsH)

S(993)

OC=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

280.06

994.

H298	S298	Cp300	Cp500	Cp1000	Cp1500
-574.34	143.01	64.43	81.18	96.17	99.61
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsCsFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCCFF) + longDistanceInteraction_noncyclic(Cs(F)2-Cds(F)) + longDistanceInteraction_noncyclic(Cs(F)2-Cs(F)2) + longDistanceInteraction_noncyclic(CsF2-CsF2-CsF2) + group(CsCsFFF) + longDistanceInteraction_noncyclic(Cs(F)3-Cs(F)2) + longDistanceInteraction_noncyclic(Cs(F)3-R-Cs(F)2) + group(CdCsCdF) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F)) + group(CdCFO) + longDistanceInteraction_noncyclic(Cds(F)=Cds(F))

S(994)

OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

298.05

Reactions (1472)

Reaction families:

1+2_Cycloaddition (2 rxns)
1,2_Insertion_CO (1 rxn)
1,2_Insertion_carbene (291 rxns)
1,2_XY_interchange (9 rxns)
1,2_shiftC (8 rxns)
1,3_Insertion_ROR (43 rxns)
1,3_sigmatropic_rearrangement (41 rxns)
1,4_Cyclic_birad_scission (2 rxns)
Birad_R_Recombination (55 rxns)
Birad_recombination (11 rxns)
Cyclic_Thioether_Formation (2 rxns)
Disproportionation (56 rxns)
H_Abstraction (14 rxns)
Intra_Disproportionation (29 rxns)
Intra_R_Add_Endocyclic (7 rxns)
R_Addition_MultipleBond (48 rxns)
R_Recombination (410 rxns)
Retroene (1 rxn)
Singlet_Carbene_Intra_Disproportionation (11 rxns)
XY_Addition_MultipleBond (208 rxns)
XY_elimination_hydroxyl (4 rxns)
halocarbene_recombination (46 rxns)
halocarbene_recombination_double (8 rxns)
halogens_pdep (73 rxns)
intra_H_migration (5 rxns)
intra_OH_migration (1 rxn)
intra_halogen_migration (86 rxns)
check all uncheck all

Reaction Details:

Kinetics
Heats of Reaction
Chemkin strings
check all uncheck all

Reaction Filter:

Reaction List:

Index

Reaction

Family

260.

⇔

halogens_pdep

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+5.2	+4.3	+3.8	+3.4
log₁₀(k(10 bar)/[mole,m,s])	+6.2	+5.3	+4.8	+4.4

ThirdBody(arrheniusLow=Arrhenius(A=(1.7e+21,'cm^6/(mol^2*s)'), n=-2, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="C"): 2.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="CF"): 6.0, Molecule(smiles="F"): 2.0, Molecule(smiles="FC(F)(F)F"): 6.0, Molecule(smiles="FC(F)F"): 6.0, Molecule(smiles="FCF"): 6.0, Molecule(smiles="O"): 9.0, Molecule(smiles="O=C(F)F"): 5.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0})

H298 (kcal/mol) = -136.11
S298 (cal/mol*K) = -23.82
G298 (kcal/mol) = -129.01

! Library reaction: halogens_pdep ! Flux pairs: F(37), HF(38); H(3), HF(38); F(37)+H(3)+M=HF(38)+M 1.700e+21 -2.000 0.000 CF4(44)/6.00/ CH3F(39)/6.00/ CHF3(42)/6.00/ CH2F2(41)/6.00/ CF2O(49)/5.00/

261.

⇔

halogens_pdep

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-23.2	-4.6	+1.1	+3.5
log₁₀(k(10 bar)/[mole,m,s])	-23.2	-4.6	+1.5	+4.3

Lindemann(arrheniusHigh=Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(85000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.5e+16,'cm^3/(mol*s)'), n=0, Ea=(67499,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="C"): 2.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="CF"): 6.0, Molecule(smiles="F"): 2.0, Molecule(smiles="FC(F)F"): 6.0, Molecule(smiles="FCF"): 6.0, Molecule(smiles="O"): 9.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0})

H298 (kcal/mol) = 93.87
S298 (cal/mol*K) = 33.54
G298 (kcal/mol) = 83.87

! Library reaction: halogens_pdep ! Flux pairs: CH3F(39), HF(38); CH3F(39), CH2(S)(24); CH3F(39)(+M)=HF(38)+CH2(S)(24)(+M) 1.000e+14 0.000 85.000 CH3F(39)/6.00/ CHF3(42)/6.00/ CH2F2(41)/6.00/ LOW/ 1.500e+16 0.000 67.499 /

262.

⇔

halogens_pdep

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+5.3	+4.9	+4.4	+4.1
log₁₀(k(10 bar)/[mole,m,s])	+6.3	+5.9	+5.4	+5.1

ThirdBody(arrheniusLow=Arrhenius(A=(3.04e+26,'cm^6/(mol^2*s)'), n=-3.26, Ea=(4060,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="C"): 2.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="CF"): 6.0, Molecule(smiles="F"): 2.0, Molecule(smiles="FC(F)(F)F"): 6.0, Molecule(smiles="FC(F)F"): 6.0, Molecule(smiles="FCF"): 6.0, Molecule(smiles="O"): 9.0, Molecule(smiles="O=C(F)F"): 5.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0})

H298 (kcal/mol) = -78.28
S298 (cal/mol*K) = -36.03
G298 (kcal/mol) = -67.54

! Library reaction: halogens_pdep ! Flux pairs: HF(38), CH2F2(41); CHF(40), CH2F2(41); HF(38)+CHF(40)+M=CH2F2(41)+M 3.040e+26 -3.260 4.060 CF4(44)/6.00/ CH3F(39)/6.00/ CHF3(42)/6.00/ CH2F2(41)/6.00/ CF2O(49)/5.00/

263.

⇔

halogens_pdep

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-13.3	+0.3	+4.5	+6.3
log₁₀(k(10 bar)/[mole,m,s])	-12.3	+1.3	+5.5	+7.3

ThirdBody(arrheniusLow=Arrhenius(A=(2.0484e+32,'cm^3/(mol*s)'), n=-4, Ea=(69050,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="C"): 2.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="CF"): 6.0, Molecule(smiles="F"): 2.0, Molecule(smiles="FC(F)F"): 6.0, Molecule(smiles="FCF"): 6.0, Molecule(smiles="O"): 9.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0})

H298 (kcal/mol) = 55.12
S298 (cal/mol*K) = 37.00
G298 (kcal/mol) = 44.09

! Library reaction: halogens_pdep ! Flux pairs: CHF3(42), HF(38); CHF3(42), CF2(43); CHF3(42)+M=HF(38)+CF2(43)+M 2.048e+32 -4.000 69.050 CH3F(39)/6.00/ CHF3(42)/6.00/ CH2F2(41)/6.00/

264.

⇔

halogens_pdep

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-39.6	-11.5	-2.8	+1.0
log₁₀(k(10 bar)/[mole,m,s])	-39.6	-11.4	-2.2	+2.0

Lindemann(arrheniusHigh=Arrhenius(A=(6.31e+16,'s^-1'), n=0, Ea=(128940,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9e+34,'cm^3/(mol*s)'), n=-4.64, Ea=(122400,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="C"): 2.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="CF"): 6.0, Molecule(smiles="F"): 2.0, Molecule(smiles="FC(F)(F)F"): 6.0, Molecule(smiles="FC(F)F"): 6.0, Molecule(smiles="FCF"): 6.0, Molecule(smiles="O"): 9.0, Molecule(smiles="O=C(F)F"): 5.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0})

H298 (kcal/mol) = 129.23
S298 (cal/mol*K) = 38.62
G298 (kcal/mol) = 117.72

! Library reaction: halogens_pdep ! Flux pairs: CF4(44), F(37); CF4(44), CF3(45); CF4(44)(+M)=F(37)+CF3(45)(+M) 6.310e+16 0.000 128.940 CH3F(39)/6.00/ CF4(44)/6.00/ CHF3(42)/6.00/ CH2F2(41)/6.00/ CF2O(49)/5.00/ LOW/ 9.000e+34 -4.640 122.400 /

265.

⇔

halogens_pdep

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-21.0	-3.1	+1.9	+4.0
log₁₀(k(10 bar)/[mole,m,s])	-21.0	-3.0	+2.7	+4.9

Lindemann(arrheniusHigh=Arrhenius(A=(1e+15,'s^-1'), n=0, Ea=(82370,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5e+15,'cm^3/(mol*s)'), n=0, Ea=(59660,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="C"): 2.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="CF"): 6.0, Molecule(smiles="F"): 2.0, Molecule(smiles="FC(F)(F)F"): 6.0, Molecule(smiles="FC(F)F"): 6.0, Molecule(smiles="FCF"): 6.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C(F)F"): 5.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0})

H298 (kcal/mol) = 85.41
S298 (cal/mol*K) = 32.19
G298 (kcal/mol) = 75.82

! Library reaction: halogens_pdep ! Flux pairs: CF3(45), F(37); CF3(45), CF2(43); CF3(45)(+M)=F(37)+CF2(43)(+M) 1.000e+15 0.000 82.370 CH3F(39)/6.00/ CF4(44)/6.00/ CHF3(42)/6.00/ CH2F2(41)/6.00/ CF2O(49)/5.00/ LOW/ 5.000e+15 0.000 59.660 /

266.

⇔

halogens_pdep

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+5.8	+5.2	+4.6	+4.1
log₁₀(k(10 bar)/[mole,m,s])	+6.3	+5.9	+5.5	+5.1

Troe(arrheniusHigh=Arrhenius(A=(2.33e+10,'cm^3/(mol*s)'), n=0.9, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.1e+25,'cm^6/(mol^2*s)'), n=-3, Ea=(0,'cal/mol'), T0=(1,'K')), alpha=0.6, T3=(1000,'K'), T1=(70,'K'), T2=(1700,'K'), efficiencies={Molecule(smiles="C"): 2.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="CF"): 6.0, Molecule(smiles="F"): 2.0, Molecule(smiles="FC(F)F"): 6.0, Molecule(smiles="FCF"): 6.0, Molecule(smiles="O"): 9.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5})

H298 (kcal/mol) = -75.22
S298 (cal/mol*K) = -2.43
G298 (kcal/mol) = -74.49

! Library reaction: halogens_pdep ! Flux pairs: CH2F(46), CHFO(47); O2(4), OH(6); O2(4)+CH2F(46)(+M)=OH(6)+CHFO(47)(+M) 2.330e+10 0.900 0.000 CH3F(39)/6.00/ CHF3(42)/6.00/ CH2F2(41)/6.00/ LOW/ 2.100e+25 -3.000 0.000 / TROE/ 6.000e-01 1e+03 70 1.7e+03 /

267.

⇔

halogens_pdep

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+3.6	+7.0	+7.8	+8.1
log₁₀(k(10 bar)/[mole,m,s])	+4.6	+8.0	+8.8	+9.1

ThirdBody(arrheniusLow=Arrhenius(A=(9.03e+26,'cm^3/(mol*s)'), n=-3.42, Ea=(21700,'cal/mol'), T0=(1,'K')), efficiencies={})

H298 (kcal/mol) = 25.62
S298 (cal/mol*K) = 30.02
G298 (kcal/mol) = 16.67

! Library reaction: halogens_pdep ! Flux pairs: CF3O(48), F(37); CF3O(48), CF2O(49); CF3O(48)+M=F(37)+CF2O(49)+M 9.030e+26 -3.420 21.700

268.

⇔

halogens_pdep

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-37.0	-11.2	-3.7	-0.3
log₁₀(k(10 bar)/[mole,m,s])	-37.0	-11.1	-2.9	+0.7

Lindemann(arrheniusHigh=Arrhenius(A=(5.3e+14,'s^-1'), n=0, Ea=(118300,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.29e+15,'cm^3/(mol*s)'), n=0, Ea=(95470,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="C"): 2.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="CF"): 6.0, Molecule(smiles="F"): 2.0, Molecule(smiles="FC(F)(F)F"): 6.0, Molecule(smiles="FC(F)F"): 6.0, Molecule(smiles="FCF"): 6.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C(F)F"): 5.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0})

H298 (kcal/mol) = 124.11
S298 (cal/mol*K) = 31.30
G298 (kcal/mol) = 114.78

! Library reaction: halogens_pdep ! Flux pairs: CF2(43), F(37); CF2(43), CF(50); CF2(43)(+M)=F(37)+CF(50)(+M) 5.300e+14 0.000 118.300 CH3F(39)/6.00/ CF4(44)/6.00/ CHF3(42)/6.00/ CH2F2(41)/6.00/ CF2O(49)/5.00/ LOW/ 2.290e+15 0.000 95.470 /

270.

⇔

halogens_pdep

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+5.3	+4.5	+4.0	+3.7
log₁₀(k(10 bar)/[mole,m,s])	+6.3	+5.5	+5.0	+4.7

ThirdBody(arrheniusLow=Arrhenius(A=(3.09e+19,'cm^6/(mol^2*s)'), n=-1.4, Ea=(-487,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="C"): 2.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="CF"): 6.0, Molecule(smiles="F"): 2.0, Molecule(smiles="FC(F)(F)F"): 6.0, Molecule(smiles="FC(F)F"): 6.0, Molecule(smiles="FCF"): 6.0, Molecule(smiles="O"): 18.0, Molecule(smiles="O=C(F)F"): 5.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0})

H298 (kcal/mol) = -35.61
S298 (cal/mol*K) = -25.66
G298 (kcal/mol) = -27.97

! Library reaction: halogens_pdep ! Flux pairs: F(37), CFO(51); CO(12), CFO(51); F(37)+CO(12)+M=CFO(51)+M 3.090e+19 -1.400 -0.487 CF4(44)/6.00/ CH3F(39)/6.00/ CHF3(42)/6.00/ CH2F2(41)/6.00/ CF2O(49)/5.00/

271.

⇔

halogens_pdep

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-12.9	+0.1	+4.0	+5.3
log₁₀(k(10 bar)/[mole,m,s])	-12.9	+0.1	+4.3	+5.9

Troe(arrheniusHigh=Arrhenius(A=(1.83e+13,'s^-1'), n=0, Ea=(59900,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.7e+68,'cm^3/(mol*s)'), n=-14.94, Ea=(75710,'cal/mol'), T0=(1,'K')), alpha=0.652, T3=(10,'K'), T1=(1496,'K'), efficiencies={Molecule(smiles="C"): 2.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0})

H298 (kcal/mol) = 12.34
S298 (cal/mol*K) = 30.68
G298 (kcal/mol) = 3.19

! Library reaction: halogens_pdep ! Flux pairs: C2H5F(52), HF(38); C2H5F(52), C2H4(29); C2H5F(52)(+M)=HF(38)+C2H4(29)(+M) 1.830e+13 0.000 59.900 LOW/ 8.700e+68 -14.940 75.710 / TROE/ 6.520e-01 10 1.5e+03 /

272.

⇔

halogens_pdep

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+7.1	+7.0	+6.2	+5.0
log₁₀(k(10 bar)/[mole,m,s])	+7.1	+7.1	+6.6	+5.7

Troe(arrheniusHigh=Arrhenius(A=(9.69e+10,'cm^3/(mol*s)'), n=0.77, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.12e+60,'cm^6/(mol^2*s)'), n=-12.51, Ea=(5910,'cal/mol'), T0=(1,'K')), alpha=0.069, T3=(260,'K'), T1=(880,'K'), efficiencies={Molecule(smiles="C"): 2.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0})

H298 (kcal/mol) = -95.89
S298 (cal/mol*K) = -46.77
G298 (kcal/mol) = -81.95

! Library reaction: halogens_pdep ! Flux pairs: CF3(45), C2F6(53); CF3(45), C2F6(53); CF3(45)+CF3(45)(+M)=C2F6(53)(+M) 9.690e+10 0.770 0.000 LOW/ 2.120e+60 -12.510 5.910 / TROE/ 6.900e-02 260 880 /

273.

⇔

halogens_pdep

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-12.5	+1.0	+5.4	+7.6
log₁₀(k(10 bar)/[mole,m,s])	-12.3	+1.2	+5.7	+7.9

Lindemann(arrheniusHigh=Arrhenius(A=(6.3e+14,'s^-1'), n=0, Ea=(62000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.51e+19,'cm^3/(mol*s)'), n=0, Ea=(62000,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="C"): 2.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="CF"): 6.0, Molecule(smiles="F"): 2.0, Molecule(smiles="FC(F)(F)F"): 6.0, Molecule(smiles="FC(F)F"): 6.0, Molecule(smiles="FCF"): 6.0, Molecule(smiles="O"): 9.0, Molecule(smiles="O=C(F)F"): 5.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5})

H298 (kcal/mol) = 68.49
S298 (cal/mol*K) = 30.50
G298 (kcal/mol) = 59.40

! Library reaction: halogens_pdep ! Flux pairs: C2HF4(54), F(37); C2HF4(54), CHFCF2(55); C2HF4(54)(+M)=F(37)+CHFCF2(55)(+M) 6.300e+14 0.000 62.000 CH3F(39)/6.00/ CF4(44)/6.00/ CHF3(42)/6.00/ CH2F2(41)/6.00/ CF2O(49)/5.00/ LOW/ 5.510e+19 0.000 62.000 /

274.

⇔

halogens_pdep

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-19.0	-3.9	+1.1	+3.6
log₁₀(k(10 bar)/[mole,m,s])	-18.1	-2.9	+2.1	+4.6

Lindemann(arrheniusHigh=Arrhenius(A=(6.03e+14,'s^-1'), n=0, Ea=(73505,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.49e+16,'cm^3/(mol*s)'), n=0, Ea=(70800,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="C"): 2.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="CF"): 6.0, Molecule(smiles="F"): 2.0, Molecule(smiles="FC(F)F"): 6.0, Molecule(smiles="FCF"): 6.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0})

H298 (kcal/mol) = 23.32
S298 (cal/mol*K) = 29.27
G298 (kcal/mol) = 14.60

! Library reaction: halogens_pdep ! Flux pairs: CH2CHF(56), HF(38); CH2CHF(56), C2H2(22); CH2CHF(56)(+M)=HF(38)+C2H2(22)(+M) 6.030e+14 0.000 73.505 CH3F(39)/6.00/ CHF3(42)/6.00/ CH2F2(41)/6.00/ LOW/ 3.490e+16 0.000 70.800 /

275.

⇔

halogens_pdep

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-23.7	-4.9	+1.3	+4.5
log₁₀(k(10 bar)/[mole,m,s])	-23.3	-4.5	+1.8	+4.9

Lindemann(arrheniusHigh=Arrhenius(A=(2.5e+14,'s^-1'), n=0, Ea=(86000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9e+15,'cm^3/(mol*s)'), n=1, Ea=(86000,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="C"): 2.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="CF"): 6.0, Molecule(smiles="F"): 2.0, Molecule(smiles="FC(F)F"): 6.0, Molecule(smiles="FCF"): 6.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0})

H298 (kcal/mol) = 43.91
S298 (cal/mol*K) = 33.04
G298 (kcal/mol) = 34.06

! Library reaction: halogens_pdep ! Flux pairs: CH2CF2(57), HF(38); CH2CF2(57), C2HF(58); CH2CF2(57)(+M)=HF(38)+C2HF(58)(+M) 2.500e+14 0.000 86.000 CH3F(39)/6.00/ CHF3(42)/6.00/ CH2F2(41)/6.00/ LOW/ 9.000e+15 1.000 86.000 /

276.

⇔

halogens_pdep

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-20.2	-3.2	+2.5	+5.4
log₁₀(k(10 bar)/[mole,m,s])	-19.8	-2.7	+2.9	+5.8

Lindemann(arrheniusHigh=Arrhenius(A=(2.5e+14,'s^-1'), n=0, Ea=(78000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9e+15,'cm^3/(mol*s)'), n=1, Ea=(78000,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="C"): 2.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="CF"): 6.0, Molecule(smiles="F"): 2.0, Molecule(smiles="FC(F)(F)F"): 6.0, Molecule(smiles="FC(F)F"): 6.0, Molecule(smiles="FCF"): 6.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C(F)F"): 5.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0})

H298 (kcal/mol) = 31.40
S298 (cal/mol*K) = 32.06
G298 (kcal/mol) = 21.85

! Library reaction: halogens_pdep ! Flux pairs: C2H2F2(59), HF(38); C2H2F2(59), C2HF(58); C2H2F2(59)(+M)=HF(38)+C2HF(58)(+M) 2.500e+14 0.000 78.000 CH3F(39)/6.00/ CF4(44)/6.00/ CHF3(42)/6.00/ CH2F2(41)/6.00/ CF2O(49)/5.00/ LOW/ 9.000e+15 1.000 78.000 /

277.

⇔

halogens_pdep

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-29.8	-8.0	-0.7	+3.0
log₁₀(k(10 bar)/[mole,m,s])	-29.4	-7.5	-0.3	+3.4

Lindemann(arrheniusHigh=Arrhenius(A=(2.5e+14,'s^-1'), n=0, Ea=(100000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9e+15,'cm^3/(mol*s)'), n=1, Ea=(100000,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="C"): 2.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="CF"): 6.0, Molecule(smiles="F"): 2.0, Molecule(smiles="FC(F)(F)F"): 6.0, Molecule(smiles="FC(F)F"): 6.0, Molecule(smiles="FCF"): 6.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C(F)F"): 5.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0})

H298 (kcal/mol) = 55.36
S298 (cal/mol*K) = 31.53
G298 (kcal/mol) = 45.96

! Library reaction: halogens_pdep ! Flux pairs: CHFCF2(55), HF(38); CHFCF2(55), C2F2(60); CHFCF2(55)(+M)=HF(38)+C2F2(60)(+M) 2.500e+14 0.000 100.000 CH3F(39)/6.00/ CF4(44)/6.00/ CHF3(42)/6.00/ CH2F2(41)/6.00/ CF2O(49)/5.00/ LOW/ 9.000e+15 1.000 100.000 /

278.

⇔

halogens_pdep

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-15.8	-0.5	+4.2	+6.1
log₁₀(k(10 bar)/[mole,m,s])	-15.2	-0.2	+4.7	+6.9

Lindemann(arrheniusHigh=Arrhenius(A=(5.01e+14,'s^-1'), n=0, Ea=(68070,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.96e+50,'cm^3/(mol*s)'), n=-9.06, Ea=(85300,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="C"): 2.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="CF"): 6.0, Molecule(smiles="F"): 2.0, Molecule(smiles="FC(F)(F)F"): 6.0, Molecule(smiles="FC(F)F"): 6.0, Molecule(smiles="FCF"): 6.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C(F)F"): 5.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0})

H298 (kcal/mol) = 68.20
S298 (cal/mol*K) = 43.44
G298 (kcal/mol) = 55.25

! Library reaction: halogens_pdep ! Flux pairs: CF2CF2(61), CF2(43); CF2CF2(61), CF2(43); CF2CF2(61)(+M)=CF2(43)+CF2(43)(+M) 5.010e+14 0.000 68.070 CH3F(39)/6.00/ CF4(44)/6.00/ CHF3(42)/6.00/ CH2F2(41)/6.00/ CF2O(49)/5.00/ LOW/ 3.960e+50 -9.060 85.300 /

279.

⇔

halogens_pdep

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+6.2	+6.9	+7.1	+6.9
log₁₀(k(10 bar)/[mole,m,s])	+6.2	+6.9	+7.2	+7.4

Lindemann(arrheniusHigh=Arrhenius(A=(4.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.19e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="O"): 5.0, Molecule(smiles="O=C=O"): 3.0, Molecule(smiles="[C-]#[O+]"): 2.0, Molecule(smiles="[H][H]"): 2.0})

H298 (kcal/mol) = -33.09
S298 (cal/mol*K) = -19.77
G298 (kcal/mol) = -27.20

! Library reaction: halogens_pdep ! Flux pairs: H(3), C2H4F(62); CH2CHF(56), C2H4F(62); H(3)+CH2CHF(56)(+M)=C2H4F(62)(+M) 4.200e+08 1.500 0.990 LOW/ 3.190e+27 -2.800 -0.054 /

280.

⇔

halogens_pdep

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+6.2	+6.9	+7.1	+6.9
log₁₀(k(10 bar)/[mole,m,s])	+6.2	+6.9	+7.2	+7.4

H298 (kcal/mol) = -36.50
S298 (cal/mol*K) = -22.25
G298 (kcal/mol) = -29.87

! Library reaction: halogens_pdep ! Flux pairs: H(3), C2H4F(63); CH2CHF(56), C2H4F(63); H(3)+CH2CHF(56)(+M)=C2H4F(63)(+M) 4.200e+08 1.500 0.990 LOW/ 3.190e+27 -2.800 -0.054 /

281.

⇔

halogens_pdep

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+6.2	+6.9	+7.1	+6.9
log₁₀(k(10 bar)/[mole,m,s])	+6.2	+6.9	+7.2	+7.4

H298 (kcal/mol) = -37.08
S298 (cal/mol*K) = -21.92
G298 (kcal/mol) = -30.55

! Library reaction: halogens_pdep ! Flux pairs: H(3), C2H3F2(64); CH2CF2(57), C2H3F2(64); H(3)+CH2CF2(57)(+M)=C2H3F2(64)(+M) 4.200e+08 1.500 0.990 LOW/ 3.190e+27 -2.800 -0.054 /

282.

⇔

halogens_pdep

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+6.2	+6.9	+7.1	+6.9
log₁₀(k(10 bar)/[mole,m,s])	+6.2	+6.9	+7.2	+7.4

H298 (kcal/mol) = -40.58
S298 (cal/mol*K) = -21.25
G298 (kcal/mol) = -34.25

! Library reaction: halogens_pdep ! Flux pairs: H(3), C2H3F2(65); CH2CF2(57), C2H3F2(65); H(3)+CH2CF2(57)(+M)=C2H3F2(65)(+M) 4.200e+08 1.500 0.990 LOW/ 3.190e+27 -2.800 -0.054 /

283.

⇔

halogens_pdep

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+6.5	+7.2	+7.4	+7.2
log₁₀(k(10 bar)/[mole,m,s])	+6.5	+7.2	+7.5	+7.7

Lindemann(arrheniusHigh=Arrhenius(A=(8.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(990,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.37e+27,'cm^6/(mol^2*s)'), n=-2.8, Ea=(-54,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="O"): 5.0, Molecule(smiles="O=C=O"): 3.0, Molecule(smiles="[C-]#[O+]"): 2.0, Molecule(smiles="[H][H]"): 2.0})

H298 (kcal/mol) = -41.54
S298 (cal/mol*K) = -19.23
G298 (kcal/mol) = -35.81

! Library reaction: halogens_pdep ! Flux pairs: H(3), C2H3F2(66); C2H2F2(59), C2H3F2(66); H(3)+C2H2F2(59)(+M)=C2H3F2(66)(+M) 8.400e+08 1.500 0.990 LOW/ 6.370e+27 -2.800 -0.054 /

284.

⇔

halogens_pdep

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+6.2	+6.9	+7.1	+6.9
log₁₀(k(10 bar)/[mole,m,s])	+6.2	+6.9	+7.2	+7.4

H298 (kcal/mol) = -44.46
S298 (cal/mol*K) = -20.09
G298 (kcal/mol) = -38.48

! Library reaction: halogens_pdep ! Flux pairs: H(3), C2H2F3(67); CHFCF2(55), C2H2F3(67); H(3)+CHFCF2(55)(+M)=C2H2F3(67)(+M) 4.200e+08 1.500 0.990 LOW/ 3.190e+27 -2.800 -0.054 /

285.

⇔

halogens_pdep

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+6.2	+6.9	+7.1	+6.9
log₁₀(k(10 bar)/[mole,m,s])	+6.2	+6.9	+7.2	+7.4

H298 (kcal/mol) = -44.52
S298 (cal/mol*K) = -22.78
G298 (kcal/mol) = -37.73

! Library reaction: halogens_pdep ! Flux pairs: H(3), C2H2F3(68); CHFCF2(55), C2H2F3(68); H(3)+CHFCF2(55)(+M)=C2H2F3(68)(+M) 4.200e+08 1.500 0.990 LOW/ 3.190e+27 -2.800 -0.054 /

286.

⇔

halogens_pdep

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+6.5	+7.2	+7.4	+7.2
log₁₀(k(10 bar)/[mole,m,s])	+6.5	+7.2	+7.5	+7.7

H298 (kcal/mol) = -51.55
S298 (cal/mol*K) = -17.91
G298 (kcal/mol) = -46.21

! Library reaction: halogens_pdep ! Flux pairs: H(3), C2HF4(69); CF2CF2(61), C2HF4(69); H(3)+CF2CF2(61)(+M)=C2HF4(69)(+M) 8.400e+08 1.500 0.990 LOW/ 6.370e+27 -2.800 -0.054 /

287.

⇔

halogens_pdep

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+5.3	+5.1	+4.5	+4.1
log₁₀(k(10 bar)/[mole,m,s])	+5.4	+5.7	+5.4	+5.1

Lindemann(arrheniusHigh=Arrhenius(A=(2.8e+12,'cm^3/(mol*s)'), n=0, Ea=(2410,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.33e+27,'cm^6/(mol^2*s)'), n=-3.5, Ea=(2410,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="CF"): 6.0, Molecule(smiles="F"): 2.0, Molecule(smiles="FC(F)(F)F"): 6.0, Molecule(smiles="FC(F)F"): 6.0, Molecule(smiles="FCF"): 6.0, Molecule(smiles="O"): 5.0, Molecule(smiles="O=C(F)F"): 5.0, Molecule(smiles="O=C=O"): 3.0, Molecule(smiles="[C-]#[O+]"): 2.0, Molecule(smiles="[H][H]"): 2.0})

H298 (kcal/mol) = -51.78
S298 (cal/mol*K) = -20.99
G298 (kcal/mol) = -45.52

! Library reaction: halogens_pdep ! Flux pairs: H(3), CH2CF(70); C2HF(58), CH2CF(70); H(3)+C2HF(58)(+M)=CH2CF(70)(+M) 2.800e+12 0.000 2.410 CH3F(39)/6.00/ CF4(44)/6.00/ CH2F2(41)/6.00/ CF2O(49)/5.00/ CHF3(42)/6.00/ LOW/ 1.330e+27 -3.500 2.410 /

288.

⇔

halogens_pdep

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+5.0	+4.8	+4.3	+3.8
log₁₀(k(10 bar)/[mole,m,s])	+5.1	+5.4	+5.2	+4.8

Lindemann(arrheniusHigh=Arrhenius(A=(1.4e+12,'cm^3/(mol*s)'), n=0, Ea=(2410,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.7e+26,'cm^6/(mol^2*s)'), n=-3.5, Ea=(2410,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="CF"): 6.0, Molecule(smiles="F"): 2.0, Molecule(smiles="FC(F)(F)F"): 6.0, Molecule(smiles="FC(F)F"): 6.0, Molecule(smiles="FCF"): 6.0, Molecule(smiles="O"): 5.0, Molecule(smiles="O=C(F)F"): 5.0, Molecule(smiles="O=C=O"): 3.0, Molecule(smiles="[C-]#[O+]"): 2.0, Molecule(smiles="[H][H]"): 2.0})

H298 (kcal/mol) = -49.57
S298 (cal/mol*K) = -20.80
G298 (kcal/mol) = -43.37

! Library reaction: halogens_pdep ! Flux pairs: H(3), C2H2F(71); C2HF(58), C2H2F(71); H(3)+C2HF(58)(+M)=C2H2F(71)(+M) 1.400e+12 0.000 2.410 CH3F(39)/6.00/ CF4(44)/6.00/ CH2F2(41)/6.00/ CHF3(42)/6.00/ CF2O(49)/5.00/ LOW/ 6.700e+26 -3.500 2.410 /

289.

⇔

halogens_pdep

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+5.3	+5.1	+4.5	+4.1
log₁₀(k(10 bar)/[mole,m,s])	+5.4	+5.7	+5.4	+5.1

H298 (kcal/mol) = -64.68
S298 (cal/mol*K) = -20.19
G298 (kcal/mol) = -58.67

! Library reaction: halogens_pdep ! Flux pairs: H(3), C2HF2(72); C2F2(60), C2HF2(72); H(3)+C2F2(60)(+M)=C2HF2(72)(+M) 2.800e+12 0.000 2.410 CH3F(39)/6.00/ CF4(44)/6.00/ CH2F2(41)/6.00/ CHF3(42)/6.00/ CF2O(49)/5.00/ LOW/ 1.330e+27 -3.500 2.410 /

290.

⇔

halogens_pdep

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+5.8	+5.6	+5.0	+4.6
log₁₀(k(10 bar)/[mole,m,s])	+5.9	+6.2	+5.9	+5.5

Lindemann(arrheniusHigh=Arrhenius(A=(8.4e+12,'cm^3/(mol*s)'), n=0, Ea=(2410,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4e+27,'cm^6/(mol^2*s)'), n=-3.5, Ea=(2410,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="CF"): 6.0, Molecule(smiles="F"): 2.0, Molecule(smiles="FC(F)(F)F"): 6.0, Molecule(smiles="FC(F)F"): 6.0, Molecule(smiles="FCF"): 6.0, Molecule(smiles="O"): 5.0, Molecule(smiles="O=C(F)F"): 5.0, Molecule(smiles="O=C=O"): 3.0, Molecule(smiles="[C-]#[O+]"): 2.0, Molecule(smiles="[H][H]"): 2.0})

H298 (kcal/mol) = -63.30
S298 (cal/mol*K) = -26.53
G298 (kcal/mol) = -55.39

! Library reaction: halogens_pdep ! Flux pairs: F(37), CF2CH(73); C2HF(58), CF2CH(73); F(37)+C2HF(58)(+M)=CF2CH(73)(+M) 8.400e+12 0.000 2.410 CH3F(39)/6.00/ CF4(44)/6.00/ CH2F2(41)/6.00/ CHF3(42)/6.00/ CF2O(49)/5.00/ LOW/ 4.000e+27 -3.500 2.410 /

291.

⇔

halogens_pdep

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+5.8	+5.6	+5.0	+4.6
log₁₀(k(10 bar)/[mole,m,s])	+5.9	+6.2	+5.9	+5.5

H298 (kcal/mol) = -55.33
S298 (cal/mol*K) = -25.61
G298 (kcal/mol) = -47.69

! Library reaction: halogens_pdep ! Flux pairs: F(37), C2HF2(72); C2HF(58), C2HF2(72); F(37)+C2HF(58)(+M)=C2HF2(72)(+M) 8.400e+12 0.000 2.410 CH3F(39)/6.00/ CF4(44)/6.00/ CH2F2(41)/6.00/ CHF3(42)/6.00/ CF2O(49)/5.00/ LOW/ 4.000e+27 -3.500 2.410 /

292.

⇔

halogens_pdep

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+7.5	+9.0	+9.2	+9.0
log₁₀(k(10 bar)/[mole,m,s])	+8.2	+9.8	+9.9	+9.7

Troe(arrheniusHigh=Arrhenius(A=(2.65e+14,'s^-1'), n=0, Ea=(12000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.05e+16,'cm^3/(mol*s)'), n=0, Ea=(9200,'cal/mol'), T0=(1,'K')), alpha=1, T3=(100,'K'), T1=(520,'K'), efficiencies={})

H298 (kcal/mol) = 7.42
S298 (cal/mol*K) = 33.78
G298 (kcal/mol) = -2.64

! Library reaction: halogens_pdep ! Flux pairs: CF3CO(74), CF3(45); CF3CO(74), CO(12); CF3CO(74)(+M)=CF3(45)+CO(12)(+M) 2.650e+14 0.000 12.000 LOW/ 2.050e+16 0.000 9.200 / TROE/ 1.000e+00 100 520 /

293.

⇔

halogens_pdep

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-0.3	+6.2	+8.2	+9.3
log₁₀(k(10 bar)/[mole,m,s])	-0.1	+6.4	+8.6	+9.6

Lindemann(arrheniusHigh=Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.75e+17,'cm^3/(mol*s)'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="C"): 2.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="CF"): 6.0, Molecule(smiles="F"): 2.0, Molecule(smiles="FC(F)(F)F"): 6.0, Molecule(smiles="FC(F)F"): 6.0, Molecule(smiles="FCF"): 6.0, Molecule(smiles="O"): 9.0, Molecule(smiles="O=C(F)F"): 5.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5})

H298 (kcal/mol) = 46.42
S298 (cal/mol*K) = 34.83
G298 (kcal/mol) = 36.04

! Library reaction: halogens_pdep ! Flux pairs: CF3CHO(75), HF(38); CF3CHO(75), CF2CO(76); CF3CHO(75)(+M)=HF(38)+CF2CO(76)(+M) 1.000e+13 0.000 30.000 CH3F(39)/6.00/ CF4(44)/6.00/ CHF3(42)/6.00/ CH2F2(41)/6.00/ CF2O(49)/5.00/ LOW/ 8.750e+17 0.000 30.000 /

294.

⇔

halogens_pdep

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-18.5	-1.2	+4.6	+7.4
log₁₀(k(10 bar)/[mole,m,s])	-18.4	-0.9	+4.9	+7.8

Lindemann(arrheniusHigh=Arrhenius(A=(4e+16,'s^-1'), n=0, Ea=(80000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.5e+21,'cm^3/(mol*s)'), n=0, Ea=(80000,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="C"): 2.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="CF"): 6.0, Molecule(smiles="F"): 2.0, Molecule(smiles="FC(F)(F)F"): 6.0, Molecule(smiles="FC(F)F"): 6.0, Molecule(smiles="FCF"): 6.0, Molecule(smiles="O"): 9.0, Molecule(smiles="O=C(F)F"): 5.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5})

H298 (kcal/mol) = 82.73
S298 (cal/mol*K) = 40.96
G298 (kcal/mol) = 70.52

! Library reaction: halogens_pdep ! Flux pairs: CF3CHO(75), CF3(45); CF3CHO(75), HCO(14); CF3CHO(75)(+M)=CF3(45)+HCO(14)(+M) 4.000e+16 0.000 80.000 CH3F(39)/6.00/ CF4(44)/6.00/ CHF3(42)/6.00/ CH2F2(41)/6.00/ CF2O(49)/5.00/ LOW/ 3.500e+21 0.000 80.000 /

295.

⇔

halogens_pdep

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-22.9	-3.3	+3.1	+6.3
log₁₀(k(10 bar)/[mole,m,s])	-22.7	-3.1	+3.5	+6.7

Lindemann(arrheniusHigh=Arrhenius(A=(4.3e+16,'s^-1'), n=0, Ea=(90000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.76e+21,'cm^3/(mol*s)'), n=0, Ea=(90000,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="C"): 2.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="CF"): 6.0, Molecule(smiles="F"): 2.0, Molecule(smiles="FC(F)(F)F"): 6.0, Molecule(smiles="FC(F)F"): 6.0, Molecule(smiles="FCF"): 6.0, Molecule(smiles="O"): 9.0, Molecule(smiles="O=C(F)F"): 5.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5})

H298 (kcal/mol) = 88.69
S298 (cal/mol*K) = 42.16
G298 (kcal/mol) = 76.13

! Library reaction: halogens_pdep ! Flux pairs: CF3COF(77), CF3(45); CF3COF(77), CFO(51); CF3COF(77)(+M)=CF3(45)+CFO(51)(+M) 4.300e+16 0.000 90.000 CH3F(39)/6.00/ CF4(44)/6.00/ CHF3(42)/6.00/ CH2F2(41)/6.00/ CF2O(49)/5.00/ LOW/ 3.760e+21 0.000 90.000 /

296.

⇔

halogens_pdep

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+3.4	+3.1	+2.9	+2.8
log₁₀(k(10 bar)/[mole,m,s])	+4.4	+4.1	+3.9	+3.8

ThirdBody(arrheniusLow=Arrhenius(A=(1e+14,'cm^6/(mol^2*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={})

H298 (kcal/mol) = -37.80
S298 (cal/mol*K) = -27.40
G298 (kcal/mol) = -29.64

! Library reaction: halogens_pdep ! Flux pairs: F(37), F2(78); F(37), F2(78); F(37)+F(37)+M=F2(78)+M 1.000e+14 0.000 0.000

297.

⇔

halogens_pdep

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-1.6	+4.3	+5.9	+6.4
log₁₀(k(10 bar)/[mole,m,s])	-0.8	+5.1	+6.6	+7.2

Troe(arrheniusHigh=Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2e+16,'cm^3/(mol*s)'), n=0, Ea=(30000,'cal/mol'), T0=(1,'K')), alpha=1, T3=(100,'K'), T1=(520,'K'), efficiencies={})

H298 (kcal/mol) = 25.20
S298 (cal/mol*K) = 36.17
G298 (kcal/mol) = 14.42

! Library reaction: halogens_pdep ! Flux pairs: CH2CFO(79), CO(12); CH2CFO(79), CH2F(46); CH2CFO(79)(+M)=CO(12)+CH2F(46)(+M) 2.000e+13 0.000 30.000 LOW/ 2.000e+16 0.000 30.000 / TROE/ 1.000e+00 100 520 /

298.

⇔

halogens_pdep

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-13.7	+0.3	+4.9	+7.2
log₁₀(k(10 bar)/[mole,m,s])	-14.0	+0.2	+5.0	+7.4

PDepArrhenius(pressures=([1,2,3],'atm'), arrhenius=[Arrhenius(A=(1.6e+14,'s^-1'), n=0, Ea=(63800,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.5e+14,'s^-1'), n=0, Ea=(64700,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3e+14,'s^-1'), n=0, Ea=(65100,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = 21.09
S298 (cal/mol*K) = 34.21
G298 (kcal/mol) = 10.90

! Library reaction: halogens_pdep ! Flux pairs: C2H4F2(80), HF(38); C2H4F2(80), CH2CHF(56); C2H4F2(80)=HF(38)+CH2CHF(56) 1.000e+00 0.000 0.000 PLOG/ 1.000000 1.600e+14 0.000 63.800 / PLOG/ 2.000000 2.500e+14 0.000 64.700 / PLOG/ 3.000000 3.000e+14 0.000 65.100 /

299.

⇔

halogens_pdep

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-25.1	-3.9	+2.8	+5.5
log₁₀(k(10 bar)/[mole,m,s])	-25.1	-3.8	+3.0	+6.0

Troe(arrheniusHigh=Arrhenius(A=(3.53e+17,'s^-1'), n=0, Ea=(97470,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.22e+18,'cm^3/(mol*s)'), n=0, Ea=(53538,'cal/mol'), T0=(1,'K')), alpha=0.04, T3=(1e-30,'K'), T1=(1e+30,'K'), efficiencies={Molecule(smiles="C"): 2.0, Molecule(smiles="CC(F)F"): 2.0, Molecule(smiles="F"): 2.0, Molecule(smiles="FC(F)F"): 2.0, Molecule(smiles="FCC(F)(F)F"): 2.0, Molecule(smiles="FCF"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C(F)F"): 5.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0})

H298 (kcal/mol) = 94.60
S298 (cal/mol*K) = 44.20
G298 (kcal/mol) = 81.43

! Library reaction: halogens_pdep ! Flux pairs: C2HF5(81), CF3(45); C2HF5(81), CHF2(82); C2HF5(81)(+M)=CF3(45)+CHF2(82)(+M) 3.530e+17 0.000 97.470 C2H4F2(80)/2.00/ CHF3(42)/2.00/ CH2F2(41)/2.00/ CF2O(49)/5.00/ LOW/ 2.220e+18 0.000 53.538 / TROE/ 4.000e-02 1e-30 1e+30 /

300.

⇔

halogens_pdep

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-35.4	-38.1	-40.1	-41.8
log₁₀(k(10 bar)/[mole,m,s])	-34.4	-37.1	-39.1	-40.8

Lindemann(arrheniusHigh=Arrhenius(A=(6.812e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.526e+18,'cm^6/(mol^2*s)'), n=-14.527, Ea=(9004,'cal/mol'), T0=(1,'K')), efficiencies={})

H298 (kcal/mol) = -105.95
S298 (cal/mol*K) = -44.04
G298 (kcal/mol) = -92.83

! Library reaction: halogens_pdep ! Flux pairs: CF3(45), C3H2F4(83); CH2CF(70), C3H2F4(83); CF3(45)+CH2CF(70)(+M)=C3H2F4(83)(+M) 6.812e+14 0.000 0.000 LOW/ 2.526e+18 -14.527 9.004 /

301.

⇔

halogens_pdep

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-36.8	-22.5	-19.0	-17.8
log₁₀(k(10 bar)/[mole,m,s])	-35.8	-21.5	-18.0	-16.8

Lindemann(arrheniusHigh=Arrhenius(A=(1.568e+10,'s^-1'), n=1.209, Ea=(79606,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9.663e+47,'cm^3/(mol*s)'), n=-15.43, Ea=(88107,'cal/mol'), T0=(1,'K')), efficiencies={})

H298 (kcal/mol) = 26.80
S298 (cal/mol*K) = 33.32
G298 (kcal/mol) = 16.87

! Library reaction: halogens_pdep ! Flux pairs: C3H2F4(83), HF(38); C3H2F4(83), CF3CCH(84); C3H2F4(83)(+M)=HF(38)+CF3CCH(84)(+M) 1.568e+10 1.209 79.606 LOW/ 9.663e+47 -15.430 88.107 /

302.

⇔

halogens_pdep

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-29.1	-32.5	-35.0	-36.9
log₁₀(k(10 bar)/[mole,m,s])	-28.1	-31.5	-34.0	-35.9

Lindemann(arrheniusHigh=Arrhenius(A=(2.581e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.775e+31,'cm^6/(mol^2*s)'), n=-17.096, Ea=(9613,'cal/mol'), T0=(1,'K')), efficiencies={})

H298 (kcal/mol) = -127.32
S298 (cal/mol*K) = -32.07
G298 (kcal/mol) = -117.77

! Library reaction: halogens_pdep ! Flux pairs: O(5), C3HF4O(86); C3HF4(85), C3HF4O(86); O(5)+C3HF4(85)(+M)=C3HF4O(86)(+M) 2.581e+13 0.000 0.000 LOW/ 6.775e+31 -17.096 9.613 /

303.

⇔

halogens_pdep

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-30.4	-33.9	-36.7	-38.8
log₁₀(k(10 bar)/[mole,m,s])	-29.4	-32.9	-35.7	-37.8

Lindemann(arrheniusHigh=Arrhenius(A=(1.704e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.389e+39,'cm^6/(mol^2*s)'), n=-19.805, Ea=(12618,'cal/mol'), T0=(1,'K')), efficiencies={})

H298 (kcal/mol) = -98.56
S298 (cal/mol*K) = -39.70
G298 (kcal/mol) = -86.73

! Library reaction: halogens_pdep ! Flux pairs: O(5), S(88); C3H3F4(87), S(88); O(5)+C3H3F4(87)(+M)=S(88)(+M) 1.704e+13 0.000 0.000 LOW/ 1.389e+39 -19.805 12.618 /

304.

⇔

halogens_pdep

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-34.9	-38.4	-40.7	-42.4
log₁₀(k(10 bar)/[mole,m,s])	-33.9	-37.4	-39.7	-41.4

Lindemann(arrheniusHigh=Arrhenius(A=(8.359e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.595e+15,'cm^6/(mol^2*s)'), n=-13.955, Ea=(4591,'cal/mol'), T0=(1,'K')), efficiencies={})

H298 (kcal/mol) = -54.47
S298 (cal/mol*K) = -24.61
G298 (kcal/mol) = -47.14

! Library reaction: halogens_pdep ! Flux pairs: H(3), C3HF4O(86); C3F4O(89), C3HF4O(86); H(3)+C3F4O(89)(+M)=C3HF4O(86)(+M) 8.359e+12 0.000 0.000 LOW/ 2.595e+15 -13.955 4.591 /

305.

⇔

halogens_pdep

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+4.4	+3.7	+3.4	+3.2
log₁₀(k(10 bar)/[mole,m,s])	+5.4	+4.7	+4.4	+4.2

ThirdBody(arrheniusLow=Arrhenius(A=(1.92e+14,'cm^6/(mol^2*s)'), n=0, Ea=(-1700,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="BrBr"): 14.0, Molecule(smiles="C"): 1.5, Molecule(smiles="FC(F)(F)Br"): 3.0, Molecule(smiles="O"): 5.4, Molecule(smiles="O=C=O"): 2.3, Molecule(smiles="[C-]#[O+]"): 1.15, Molecule(smiles="[O][O]"): 1.15})

H298 (kcal/mol) = -46.09
S298 (cal/mol*K) = -24.99
G298 (kcal/mol) = -38.64

! Library reaction: halogens_pdep ! Flux pairs: BR(90), BR2(91); BR(90), BR2(91); BR(90)+BR(90)+M=BR2(91)+M 1.920e+14 0.000 -1.700 BR2(91)/14.00/

306.

⇔

halogens_pdep

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+5.5	+4.8	+4.3	+3.9
log₁₀(k(10 bar)/[mole,m,s])	+6.5	+5.8	+5.3	+4.9

ThirdBody(arrheniusLow=Arrhenius(A=(4.78e+21,'cm^6/(mol^2*s)'), n=-1.963, Ea=(510.5,'cal/mol'), T0=(1,'K')), efficiencies={})

H298 (kcal/mol) = -87.40
S298 (cal/mol*K) = -21.76
G298 (kcal/mol) = -80.92

! Library reaction: halogens_pdep ! Flux pairs: BR(90), HBR(92); H(3), HBR(92); BR(90)+H(3)+M=HBR(92)+M 4.780e+21 -1.963 0.511

307.

⇔

halogens_pdep

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-9.0	+1.5	+4.7	+6.3
log₁₀(k(10 bar)/[mole,m,s])	-8.0	+2.5	+5.7	+7.3

Lindemann(arrheniusHigh=Arrhenius(A=(1e+15,'s^-1'), n=0, Ea=(48733,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.3e+22,'cm^3/(mol*s)'), n=-1.52, Ea=(51140,'cal/mol'), T0=(1,'K')), efficiencies={})

H298 (kcal/mol) = 50.31
S298 (cal/mol*K) = 26.63
G298 (kcal/mol) = 42.37

! Library reaction: halogens_pdep ! Flux pairs: BROH(93), BR(90); BROH(93), OH(6); BROH(93)(+M)=BR(90)+OH(6)(+M) 1.000e+15 0.000 48.733 LOW/ 1.300e+22 -1.520 51.140 /

308.

⇔

halogens_pdep

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+2.9	+2.6	+2.4	+2.3
log₁₀(k(10 bar)/[mole,m,s])	+3.9	+3.6	+3.4	+3.3

ThirdBody(arrheniusLow=Arrhenius(A=(3e+13,'cm^6/(mol^2*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={})

H298 (kcal/mol) = -54.53
S298 (cal/mol*K) = -24.80
G298 (kcal/mol) = -47.13

! Library reaction: halogens_pdep ! Flux pairs: BR(90), BRO(94); O(5), BRO(94); BR(90)+O(5)+M=BRO(94)+M 3.000e+13 0.000 0.000

309.

⇔

halogens_pdep

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-11.8	+0.9	+5.1	+7.2
log₁₀(k(10 bar)/[mole,m,s])	-10.8	+1.9	+6.1	+8.2

ThirdBody(arrheniusLow=Arrhenius(A=(8.2e+18,'cm^3/(mol*s)'), n=0, Ea=(59750,'cal/mol'), T0=(1,'K')), efficiencies={})

H298 (kcal/mol) = 28.48
S298 (cal/mol*K) = 29.73
G298 (kcal/mol) = 19.62

! Library reaction: halogens_pdep ! Flux pairs: C2H3BR(95), HBR(92); C2H3BR(95), C2H2(22); C2H3BR(95)+M=HBR(92)+C2H2(22)+M 8.200e+18 0.000 59.750

310.

⇔

halogens_pdep

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+4.2	+3.9	+3.7	+3.6
log₁₀(k(10 bar)/[mole,m,s])	+5.2	+4.9	+4.7	+4.6

ThirdBody(arrheniusLow=Arrhenius(A=(6e+14,'cm^6/(mol^2*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={})

H298 (kcal/mol) = -64.39
S298 (cal/mol*K) = -35.28
G298 (kcal/mol) = -53.87

! Library reaction: halogens_pdep ! Flux pairs: BR(90), CF2BR2(97); CF2BR(96), CF2BR2(97); BR(90)+CF2BR(96)+M=CF2BR2(97)+M 6.000e+14 0.000 0.000

311.

⇔

halogens_pdep

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+4.5	+3.8	+3.5	+3.3
log₁₀(k(10 bar)/[mole,m,s])	+5.5	+4.8	+4.5	+4.3

ThirdBody(arrheniusLow=Arrhenius(A=(2e+14,'cm^6/(mol^2*s)'), n=0, Ea=(-1790,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="C"): 2.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="CCl"): 3.0, Molecule(smiles="ClC(Cl)(Cl)Cl"): 3.0, Molecule(smiles="ClC(Cl)Cl"): 3.0, Molecule(smiles="ClCCl"): 3.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0})

H298 (kcal/mol) = -57.98
S298 (cal/mol*K) = -25.64
G298 (kcal/mol) = -50.34

! Library reaction: halogens_pdep ! Flux pairs: CL(98), CL2(99); CL(98), CL2(99); CL(98)+CL(98)+M=CL2(99)+M 2.000e+14 0.000 -1.790 CH3CL(121)/3.00/ S(122)/3.00/

312.

⇔

halogens_pdep

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+1.3	+1.9	+2.0	+2.0
log₁₀(k(10 bar)/[mole,m,s])	+2.3	+2.9	+3.0	+3.0

ThirdBody(arrheniusLow=Arrhenius(A=(5.01e+13,'cm^6/(mol^2*s)'), n=0, Ea=(3990,'cal/mol'), T0=(1,'K')), efficiencies={})

H298 (kcal/mol) = -100.82
S298 (cal/mol*K) = -28.62
G298 (kcal/mol) = -92.29

! Library reaction: halogens_pdep ! Flux pairs: H(3), S(101); CF2CL(100), S(101); H(3)+CF2CL(100)+M=S(101)+M 5.010e+13 0.000 3.990

313.

⇔

halogens_pdep

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+6.6	+5.2	+4.6	+4.1
log₁₀(k(10 bar)/[mole,m,s])	+7.6	+6.2	+5.6	+5.1

ThirdBody(arrheniusLow=Arrhenius(A=(5.3e+21,'cm^6/(mol^2*s)'), n=-2, Ea=(-2000,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="C"): 2.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="CCl"): 3.0, Molecule(smiles="ClC(Cl)(Cl)Cl"): 3.0, Molecule(smiles="ClC(Cl)Cl"): 3.0, Molecule(smiles="ClCCl"): 3.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0})

H298 (kcal/mol) = -103.16
S298 (cal/mol*K) = -22.23
G298 (kcal/mol) = -96.53

! Library reaction: halogens_pdep ! Flux pairs: CL(98), HCL(102); H(3), HCL(102); CL(98)+H(3)+M=HCL(102)+M 5.300e+21 -2.000 -2.000 CH3CL(121)/3.00/ S(122)/3.00/

314.

⇔

halogens_pdep

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-21.5	-5.3	-0.0	+2.6
log₁₀(k(10 bar)/[mole,m,s])	-20.5	-4.3	+1.0	+3.6

ThirdBody(arrheniusLow=Arrhenius(A=(1.2e+16,'cm^3/(mol*s)'), n=0, Ea=(75500,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="C"): 2.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="CCl"): 3.0, Molecule(smiles="ClC(Cl)(Cl)Cl"): 3.0, Molecule(smiles="ClC(Cl)Cl"): 3.0, Molecule(smiles="ClCCl"): 3.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0})

H298 (kcal/mol) = 76.61
S298 (cal/mol*K) = 34.82
G298 (kcal/mol) = 66.23

! Library reaction: halogens_pdep ! Flux pairs: COCL2(103), CL(98); COCL2(103), CCLO(104); COCL2(103)+M=CL(98)+CCLO(104)+M 1.200e+16 0.000 75.500 CH3CL(121)/3.00/ S(122)/3.00/

315.

⇔

halogens_pdep

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-4.4	+3.8	+6.0	+6.7
log₁₀(k(10 bar)/[mole,m,s])	-4.4	+4.2	+6.6	+7.4

Troe(arrheniusHigh=Arrhenius(A=(1.94e+09,'s^-1'), n=1.22, Ea=(38800,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.58e+40,'cm^3/(mol*s)'), n=-6.82, Ea=(43700,'cal/mol'), T0=(1,'K')), alpha=0.6702, T3=(1222,'K'), T1=(299,'K'), efficiencies={Molecule(smiles="C"): 2.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="CCl"): 3.0, Molecule(smiles="ClC(Cl)(Cl)Cl"): 3.0, Molecule(smiles="ClC(Cl)Cl"): 3.0, Molecule(smiles="ClCCl"): 3.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0})

H298 (kcal/mol) = 39.07
S298 (cal/mol*K) = 21.89
G298 (kcal/mol) = 32.55

! Library reaction: halogens_pdep ! Flux pairs: S(105), H(3); S(105), S(106); S(105)(+M)=H(3)+S(106)(+M) 1.940e+09 1.220 38.800 CH3CL(121)/3.00/ S(122)/3.00/ LOW/ 1.580e+40 -6.820 43.700 / TROE/ 6.702e-01 1.22e+03 299 /

316.

⇔

halogens_pdep

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-4.4	+3.8	+6.0	+6.7
log₁₀(k(10 bar)/[mole,m,s])	-4.4	+4.2	+6.6	+7.4

H298 (kcal/mol) = 38.92
S298 (cal/mol*K) = 19.82
G298 (kcal/mol) = 33.01

! Library reaction: halogens_pdep ! Flux pairs: S(107), H(3); S(107), S(108); S(107)(+M)=H(3)+S(108)(+M) 1.940e+09 1.220 38.800 CH3CL(121)/3.00/ S(122)/3.00/ LOW/ 1.580e+40 -6.820 43.700 / TROE/ 6.702e-01 1.22e+03 299 /

317.

⇔

halogens_pdep

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-4.4	+3.8	+6.0	+6.7
log₁₀(k(10 bar)/[mole,m,s])	-4.4	+4.2	+6.6	+7.4

H298 (kcal/mol) = 42.43
S298 (cal/mol*K) = 18.29
G298 (kcal/mol) = 36.98

! Library reaction: halogens_pdep ! Flux pairs: S(109), H(3); S(109), S(110); S(109)(+M)=H(3)+S(110)(+M) 1.940e+09 1.220 38.800 CH3CL(121)/3.00/ S(122)/3.00/ LOW/ 1.580e+40 -6.820 43.700 / TROE/ 6.702e-01 1.22e+03 299 /

318.

⇔

halogens_pdep

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-2.0	+3.9	+5.7	+6.6
log₁₀(k(10 bar)/[mole,m,s])	-1.0	+4.9	+6.7	+7.6

ThirdBody(arrheniusLow=Arrhenius(A=(8e+14,'cm^3/(mol*s)'), n=0, Ea=(28000,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="C"): 2.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="CCl"): 3.0, Molecule(smiles="ClC(Cl)(Cl)Cl"): 3.0, Molecule(smiles="ClC(Cl)Cl"): 3.0, Molecule(smiles="ClCCl"): 3.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0})

H298 (kcal/mol) = 29.19
S298 (cal/mol*K) = 20.25
G298 (kcal/mol) = 23.16

! Library reaction: halogens_pdep ! Flux pairs: C2CL3(111), CL(98); C2CL3(111), C2CL2(112); C2CL3(111)+M=CL(98)+C2CL2(112)+M 8.000e+14 0.000 28.000 CH3CL(121)/3.00/ S(122)/3.00/

319.

⇔

halogens_pdep

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-53.1	-34.6	-29.3	-27.1
log₁₀(k(10 bar)/[mole,m,s])	-52.1	-33.6	-28.3	-26.1

Lindemann(arrheniusHigh=Arrhenius(A=(7.24e+19,'s^-1'), n=-1.1, Ea=(92090,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(7.81e+24,'cm^3/(mol*s)'), n=-10.83, Ea=(101000,'cal/mol'), T0=(1,'K')), efficiencies={})

H298 (kcal/mol) = 85.71
S298 (cal/mol*K) = 34.41
G298 (kcal/mol) = 75.45

! Library reaction: halogens_pdep ! Flux pairs: CF3CL(113), CL(98); CF3CL(113), CF3(45); CF3CL(113)(+M)=CL(98)+CF3(45)(+M) 7.240e+19 -1.100 92.090 LOW/ 7.810e+24 -10.830 101.000 /

320.

⇔

halogens_pdep

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-15.2	-1.8	+2.6	+4.8
log₁₀(k(10 bar)/[mole,m,s])	-14.2	-0.8	+3.6	+5.8

ThirdBody(arrheniusLow=Arrhenius(A=(8.07e+16,'cm^3/(mol*s)'), n=0, Ea=(63000,'cal/mol'), T0=(1,'K')), efficiencies={})

H298 (kcal/mol) = 80.56
S298 (cal/mol*K) = 35.82
G298 (kcal/mol) = 69.88

! Library reaction: halogens_pdep ! Flux pairs: S(114), CL(98); S(114), CF2CL(100); S(114)+M=CL(98)+CF2CL(100)+M 8.070e+16 0.000 63.000

321.

⇔

halogens_pdep

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+6.9	+6.6	+6.5	+6.3
log₁₀(k(10 bar)/[mole,m,s])	+7.9	+7.6	+7.5	+7.3

ThirdBody(arrheniusLow=Arrhenius(A=(3.6e+17,'cm^6/(mol^2*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={})

H298 (kcal/mol) = -49.13
S298 (cal/mol*K) = -28.55
G298 (kcal/mol) = -40.63

! Library reaction: halogens_pdep ! Flux pairs: CL(98), CF2CL(100); CF2(43), CF2CL(100); CL(98)+CF2(43)+M=CF2CL(100)+M 3.600e+17 0.000 0.000

322.

⇔

halogens_pdep

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+6.6	+6.3	+6.1	+6.0
log₁₀(k(10 bar)/[mole,m,s])	+7.6	+7.3	+7.1	+7.0

ThirdBody(arrheniusLow=Arrhenius(A=(1.5e+17,'cm^6/(mol^2*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={})

H298 (kcal/mol) = -96.41
S298 (cal/mol*K) = -29.97
G298 (kcal/mol) = -87.48

! Library reaction: halogens_pdep ! Flux pairs: F(37), CFCL2(116); CCL2(115), CFCL2(116); F(37)+CCL2(115)+M=CFCL2(116)+M 1.500e+17 0.000 0.000

323.

⇔

halogens_pdep

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-15.3	-3.0	+1.0	+3.0
log₁₀(k(10 bar)/[mole,m,s])	-14.3	-2.0	+2.0	+4.0

ThirdBody(arrheniusLow=Arrhenius(A=(3e+14,'cm^3/(mol*s)'), n=0, Ea=(57500,'cal/mol'), T0=(1,'K')), efficiencies={})

H298 (kcal/mol) = 61.32
S298 (cal/mol*K) = 25.36
G298 (kcal/mol) = 53.76

! Library reaction: halogens_pdep ! Flux pairs: FCL(117), CL(98); FCL(117), F(37); FCL(117)+M=CL(98)+F(37)+M 3.000e+14 0.000 57.500

324.

⇔

halogens_pdep

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+5.4	+5.1	+4.9	+4.8
log₁₀(k(10 bar)/[mole,m,s])	+6.4	+6.1	+5.9	+5.8

ThirdBody(arrheniusLow=Arrhenius(A=(1e+16,'cm^6/(mol^2*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={})

H298 (kcal/mol) = -84.50
S298 (cal/mol*K) = -32.75
G298 (kcal/mol) = -74.74

! Library reaction: halogens_pdep ! Flux pairs: CL(98), CFCLO(118); CFO(51), CFCLO(118); CL(98)+CFO(51)+M=CFCLO(118)+M 1.000e+16 0.000 0.000

325.

⇔

halogens_pdep

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+5.4	+5.1	+4.9	+4.8
log₁₀(k(10 bar)/[mole,m,s])	+6.4	+6.1	+5.9	+5.8

ThirdBody(arrheniusLow=Arrhenius(A=(1e+16,'cm^6/(mol^2*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={})

H298 (kcal/mol) = -112.02
S298 (cal/mol*K) = -34.84
G298 (kcal/mol) = -101.64

! Library reaction: halogens_pdep ! Flux pairs: F(37), CFCLO(118); CCLO(104), CFCLO(118); F(37)+CCLO(104)+M=CFCLO(118)+M 1.000e+16 0.000 0.000

326.

⇔

halogens_pdep

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+6.9	+6.6	+6.5	+6.3
log₁₀(k(10 bar)/[mole,m,s])	+7.9	+7.6	+7.5	+7.3

ThirdBody(arrheniusLow=Arrhenius(A=(3.6e+17,'cm^6/(mol^2*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={})

H298 (kcal/mol) = -33.84
S298 (cal/mol*K) = -27.95
G298 (kcal/mol) = -25.51

! Library reaction: halogens_pdep ! Flux pairs: BR(90), CF2BR(96); CF2(43), CF2BR(96); BR(90)+CF2(43)+M=CF2BR(96)+M 3.600e+17 0.000 0.000

327.

⇔

halogens_pdep

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+4.6	+3.9	+3.4	+3.1
log₁₀(k(10 bar)/[mole,m,s])	+5.6	+4.9	+4.4	+4.1

ThirdBody(arrheniusLow=Arrhenius(A=(1.2e+19,'cm^6/(mol^2*s)'), n=-1.43, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={})

H298 (kcal/mol) = -55.61
S298 (cal/mol*K) = -26.94
G298 (kcal/mol) = -47.58

! Library reaction: halogens_pdep ! Flux pairs: CL(98), HOCL(119); OH(6), HOCL(119); CL(98)+OH(6)+M=HOCL(119)+M 1.200e+19 -1.430 0.000

328.

⇔

halogens_pdep

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+3.2	+1.5	+0.5	-0.2
log₁₀(k(10 bar)/[mole,m,s])	+4.2	+2.5	+1.5	+0.8

Lindemann(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6e+28,'cm^6/(mol^2*s)'), n=-5.34, Ea=(1341,'cal/mol'), T0=(1,'K')), efficiencies={})

H298 (kcal/mol) = -4.42
S298 (cal/mol*K) = -24.57
G298 (kcal/mol) = 2.91

! Library reaction: halogens_pdep ! Flux pairs: CL(98), CLOO(120); O2(4), CLOO(120); CL(98)+O2(4)(+M)=CLOO(120)(+M) 1.000e+14 0.000 0.000 LOW/ 6.000e+28 -5.340 1.341 /

329.

⇔

halogens_pdep

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+3.2	+1.8	+0.9	+0.3
log₁₀(k(10 bar)/[mole,m,s])	+4.2	+2.8	+1.9	+1.3

ThirdBody(arrheniusLow=Arrhenius(A=(1.2e+24,'cm^6/(mol^2*s)'), n=-3.8, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={})

H298 (kcal/mol) = -8.09
S298 (cal/mol*K) = -23.58
G298 (kcal/mol) = -1.07

! Library reaction: halogens_pdep ! Flux pairs: CL(98), CCLO(104); CO(12), CCLO(104); CL(98)+CO(12)+M=CCLO(104)+M 1.200e+24 -3.800 0.000

330.

⇔

halogens_pdep

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-21.5	-3.4	+2.0	+4.3
log₁₀(k(10 bar)/[mole,m,s])	-21.5	-2.9	+2.6	+5.1

PDepArrhenius(pressures=([0.1,1,2,5,10,20,50],'atm'), arrhenius=[Arrhenius(A=(1.218e+44,'s^-1'), n=-9.175, Ea=(94303.5,'cal/mol'), T0=(1,'K')), Arrhenius(A=(3.283e+44,'s^-1'), n=-9.011, Ea=(95477.7,'cal/mol'), T0=(1,'K')), Arrhenius(A=(2.534e+44,'s^-1'), n=-8.887, Ea=(95909.6,'cal/mol'), T0=(1,'K')), Arrhenius(A=(4.219e+44,'s^-1'), n=-8.837, Ea=(96706.9,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.018e+44,'s^-1'), n=-8.58, Ea=(96837,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.327e+43,'s^-1'), n=-8.246, Ea=(96882.5,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.272e+42,'s^-1'), n=-7.857, Ea=(97025.6,'cal/mol'), T0=(1,'K'))])

H298 (kcal/mol) = 83.55
S298 (cal/mol*K) = 29.86
G298 (kcal/mol) = 74.66

! Library reaction: halogens_pdep ! Flux pairs: CH3CL(121), CL(98); CH3CL(121), CH3(18); CH3CL(121)=CL(98)+CH3(18) 1.000e+00 0.000 0.000 PLOG/ 0.100000 1.218e+44 -9.175 94.304 / PLOG/ 1.000000 3.283e+44 -9.011 95.478 / PLOG/ 2.000000 2.534e+44 -8.887 95.910 / PLOG/ 5.000000 4.219e+44 -8.837 96.707 / PLOG/ 10.000000 1.018e+44 -8.580 96.837 / PLOG/ 20.000000 1.327e+43 -8.246 96.883 / PLOG/ 50.000000 1.272e+42 -7.857 97.026 /

331.

⇔

halogens_pdep

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-17.8	-1.7	+2.3	+4.2
log₁₀(k(10 bar)/[mole,m,s])	-17.8	-1.0	+3.3	+5.2

Lindemann(arrheniusHigh=Arrhenius(A=(1.3e+16,'s^-1'), n=0, Ea=(77500,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4e+15,'cm^3/(mol*s)'), n=0, Ea=(56400,'cal/mol'), T0=(1,'K')), efficiencies={})

H298 (kcal/mol) = 78.52
S298 (cal/mol*K) = 37.38
G298 (kcal/mol) = 67.37

! Library reaction: halogens_pdep ! Flux pairs: S(122), CL(98); S(122), CH2CL(123); S(122)(+M)=CL(98)+CH2CL(123)(+M) 1.300e+16 0.000 77.500 LOW/ 4.000e+15 0.000 56.400 /

332.

⇔

halogens_pdep

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	-16.3	-1.2	+3.8	+6.0
log₁₀(k(10 bar)/[mole,m,s])	-16.3	-1.2	+3.9	+6.3

Lindemann(arrheniusHigh=Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(69400,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.3e+16,'cm^3/(mol*s)'), n=0, Ea=(48700,'cal/mol'), T0=(1,'K')), efficiencies={})

H298 (kcal/mol) = 27.23
S298 (cal/mol*K) = 29.69
G298 (kcal/mol) = 18.38

! Library reaction: halogens_pdep ! Flux pairs: S(106), HCL(102); S(106), C2H2(22); S(106)(+M)=HCL(102)+C2H2(22)(+M) 1.000e+14 0.000 69.400 LOW/ 5.300e+16 0.000 48.700 /

333.

⇔

halogens_pdep

T/[K]	500	1000	1500	2000
log₁₀(k(1 bar)/[mole,m,s])	+7.1	+6.3	+5.7	+5.3
log₁₀(k(10 bar)/[mole,m,s])	+7.7	+7.1	+6.6	+6.3

Lindemann(arrheniusHigh=Arrhenius(A=(4.8e+16,'cm^3/(mol*s)'), n=-1.04, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.9e+23,'cm^6/(mol^2*s)'), n=-2.09, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={})

H298 (kcal/mol) = -18.57
S298 (cal/mol*K) = -22.95
G298 (kcal/mol) = -11.73

! Library reaction: halogens_pdep ! Flux pairs: CL(98), S(124); C2H2(22), S(124); CL(98)+C2H2(22)(+M)=S(124)(+M) 4.800e+16 -1.040 0.000 LOW/ 2.900e+23 -2.090 0.000 /

335.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-5.2	+2.0	+3.4	+3.6

Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(217.293,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -63.49
S298 (cal/mol*K) = -40.10
G298 (kcal/mol) = -51.54

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C4F8(127), PFOS(1); S(128), PFOS(1); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 C4F8(127)+S(128)=PFOS(1) 1.051407e+60 -13.541 51.934

336.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-5.2	+2.0	+3.4	+3.6

H298 (kcal/mol) = -63.49
S298 (cal/mol*K) = -40.10
G298 (kcal/mol) = -51.54

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C5F10(129), PFOS(1); S(130), PFOS(1); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 S(130)+C5F10(129)=PFOS(1) 1.051407e+60 -13.541 51.934

339.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-4.9	+2.3	+3.7	+3.9

Arrhenius(A=(2.10281e+54,'m^3/(mol*s)'), n=-13.541, Ea=(217.293,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 6.0""")

H298 (kcal/mol) = -63.49
S298 (cal/mol*K) = -38.73
G298 (kcal/mol) = -51.95

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(135), PFOS(1); C5F12(136), PFOS(1); ! Estimated from node Root ! Multiplied by reaction path degeneracy 6.0 S(135)+C5F12(136)=PFOS(1) 2.102814e+60 -13.541 51.934

340.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-4.8	+2.4	+3.8	+4.0

Arrhenius(A=(2.10281e+54,'m^3/(mol*s)'), n=-13.541, Ea=(215.795,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 6.0""")

H298 (kcal/mol) = -64.39
S298 (cal/mol*K) = -38.45
G298 (kcal/mol) = -52.93

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(137), PFOS(1); C6F14(138), PFOS(1); ! Estimated from node Root ! Multiplied by reaction path degeneracy 6.0 S(137)+C6F14(138)=PFOS(1) 2.102814e+60 -13.541 51.576

343.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-3.8	+2.8	+3.9	+4.0

Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(203.586,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -71.88
S298 (cal/mol*K) = -39.79
G298 (kcal/mol) = -60.02

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C2F4(142), PFOS(1); S(143), PFOS(1); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 C2F4(142)+S(143)=PFOS(1) 1.051407e+60 -13.541 48.658

346.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -2.8 to 0.0 kJ/mol.""")

H298 (kcal/mol) = -84.90
S298 (cal/mol*K) = -47.01
G298 (kcal/mol) = -70.89

! Template reaction: R_Recombination ! Flux pairs: S(148), PFOS(1); C5F11(149), PFOS(1); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -2.8 to 0.0 kJ/mol. S(148)+C5F11(149)=PFOS(1) 2.631310e-05 4.712 0.000

347.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -84.76
S298 (cal/mol*K) = -47.23
G298 (kcal/mol) = -70.69

! Template reaction: R_Recombination ! Flux pairs: S(150), PFOS(1); C6F13(151), PFOS(1); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -2.6 to 0.0 kJ/mol. S(150)+C6F13(151)=PFOS(1) 2.631310e-05 4.712 0.000

348.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -83.10
S298 (cal/mol*K) = -47.94
G298 (kcal/mol) = -68.82

! Template reaction: R_Recombination ! Flux pairs: S(152), PFOS(1); C2F5(153), PFOS(1); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -0.5 to 0.0 kJ/mol. C2F5(153)+S(152)=PFOS(1) 2.631310e-05 4.712 0.000

350.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-33.4	-14.1	-7.4	-3.9

Arrhenius(A=(2.22791e-07,'m^3/(mol*s)'), n=3.59921, Ea=(349.198,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CC_N-2Br1sCl1sF1sHI1s->H',), comment="""Estimated from node CC_N-2Br1sCl1sF1sHI1s->H""")

H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(144); S(148), S(144); ! Estimated from node CC_N-2Br1sCl1sF1sHI1s->H CF2(43)+S(148)=S(144) 2.227910e-01 3.599 83.460 DUPLICATE

351.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-5.4	+2.0	+3.4	+3.6

Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(218.786,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -62.59
S298 (cal/mol*K) = -40.75
G298 (kcal/mol) = -50.45

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(137), S(144); C2F5(153), S(144); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 C2F5(153)+S(137)=S(144) 1.051407e+60 -13.541 52.291

352.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-7.9	+0.5	+2.2	+2.6

Arrhenius(A=(3.50469e+53,'m^3/(mol*s)'), n=-13.541, Ea=(237.987,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root""")

H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(144); S(148), S(144); ! Estimated from node Root CF2(43)+S(148)=S(144) 3.504690e+59 -13.541 56.880 DUPLICATE

353.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.6	+4.4	+5.3	+5.8

Arrhenius(A=(1.575e+07,'m^3/(mol*s)'), n=3.11585e-09, Ea=(54.02,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F',), comment="""Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F""")

H298 (kcal/mol) = -52.79
S298 (cal/mol*K) = -28.43
G298 (kcal/mol) = -44.32

! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(154), S(144); F(37), S(144); ! Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F F(37)+S(154)=S(144) 1.575000e+13 0.000 12.911

354.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.1	+4.4	+5.0	+5.4

Arrhenius(A=(0.00504,'m^3/(mol*s)'), n=2.41, Ea=(10.1353,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_N-Sp-5R!H=4R!H_Sp-2R!H=1R!H_Ext-4R!H-R_2R!H->C',), comment="""Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_N-Sp-5R!H=4R!H_Sp-2R!H=1R!H_Ext-4R!H-R_2R!H->C Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -34.33
S298 (cal/mol*K) = -36.93
G298 (kcal/mol) = -23.33

! Template reaction: R_Addition_MultipleBond ! Flux pairs: CF2CF2(61), S(144); S(150), S(144); ! Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_N-Sp-5R!H=4R!H_Sp-2R!H=1R!H_Ext-4R!H-R_2R!H->C ! Multiplied by reaction path degeneracy 2.0 CF2CF2(61)+S(150)=S(144) 5.040000e+03 2.410 2.422

355.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.8	+7.8	+7.9	+7.9

Arrhenius(A=(7.7e+07,'m^3/(mol*s)'), n=0, Ea=(0.751903,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_2R->C_Ext-2C-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_2R->C_Ext-2C-R""")

H298 (kcal/mol) = -83.60
S298 (cal/mol*K) = -46.77
G298 (kcal/mol) = -69.66

! Template reaction: R_Recombination ! Flux pairs: OH(6), S(144); S(155), S(144); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_2R->C_Ext-2C-R OH(6)+S(155)=S(144) 7.700000e+13 0.000 0.180

357.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.1	+1.9	+3.3	+4.2

Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(31.4145,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R""")

H298 (kcal/mol) = -60.07
S298 (cal/mol*K) = -41.32
G298 (kcal/mol) = -47.76

! Template reaction: R_Recombination ! Flux pairs: S(158), S(144); F(37), S(144); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R F(37)+S(158)=S(144) 2.631310e-05 4.712 7.508

358.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -103.70
S298 (cal/mol*K) = -37.90
G298 (kcal/mol) = -92.40

! Template reaction: R_Recombination ! Flux pairs: S(159), S(144); F(37), S(144); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -24.9 to 0.0 kJ/mol. F(37)+S(159)=S(144) 2.631310e-05 4.712 0.000

359.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -103.94
S298 (cal/mol*K) = -39.27
G298 (kcal/mol) = -92.24

! Template reaction: R_Recombination ! Flux pairs: S(160), S(144); F(37), S(144); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -25.2 to 0.0 kJ/mol. F(37)+S(160)=S(144) 2.631310e-05 4.712 0.000

360.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.8	+7.9	+7.9	+8.0

Arrhenius(A=(6.21729e+06,'m^3/(mol*s)'), n=0.359788, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.5519444187120015, var=4.570454558554161, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl',), comment="""Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -79.78
S298 (cal/mol*K) = -30.08
G298 (kcal/mol) = -70.82

! Template reaction: R_Recombination ! Flux pairs: H(3), S(144); S(161), S(144); ! Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl ! Multiplied by reaction path degeneracy 3.0 H(3)+S(161)=S(144) 6.217290e+12 0.360 0.000

361.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+3.8	+4.7	+5.3

Arrhenius(A=(5.26262e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0.622578,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -82.21
S298 (cal/mol*K) = -26.95
G298 (kcal/mol) = -74.18

! Template reaction: R_Recombination ! Flux pairs: S(162), S(144); C3F6(163), S(144); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 2.0 S(162)+C3F6(163)=S(144) 5.262620e-05 4.712 0.149

362.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.3	+3.8	+4.6	+5.2

Arrhenius(A=(5.26262e-11,'m^3/(mol*s)'), n=4.71246, Ea=(1.59135,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -81.46
S298 (cal/mol*K) = -47.39
G298 (kcal/mol) = -67.34

! Template reaction: R_Recombination ! Flux pairs: S(150), S(144); C2F4(164), S(144); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 2.0 C2F4(164)+S(150)=S(144) 5.262620e-05 4.712 0.380

363.

⇔

1,3_sigmatropic_rearrangement

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-8.8	+2.3	+6.0	+7.9

Arrhenius(A=(8.88952e+10,'s^-1'), n=0.725184, Ea=(208.047,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.005830439029566195, var=4.831276094152293, Tref=1000.0, N=2, data_mean=0.0, correlation='F',), comment="""Estimated from node F""")

H298 (kcal/mol) = -53.70
S298 (cal/mol*K) = 13.62
G298 (kcal/mol) = -57.76

! Template reaction: 1,3_sigmatropic_rearrangement ! Flux pairs: S(165), S(144); ! Estimated from node F S(165)=S(144) 8.889520e+10 0.725 49.724

364.

⇔

1,3_sigmatropic_rearrangement

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.3	+6.4	+8.9	+10.0

Arrhenius(A=(4.62709e+20,'s^-1'), n=-1.9758, Ea=(158.818,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.1791595854394145, var=100.97114496904264, Tref=1000.0, N=30, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root""")

H298 (kcal/mol) = -38.05
S298 (cal/mol*K) = 15.84
G298 (kcal/mol) = -42.77

! Template reaction: 1,3_sigmatropic_rearrangement ! Flux pairs: S(166), S(144); ! Estimated from node Root S(166)=S(144) 4.627090e+20 -1.976 37.958

365.

⇔

Birad_R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [H/Val7_rad;Birad] for rate rule [Val7_rad;Birad] Euclidian distance = 1.0 family: Birad_R_Recombination""")

H298 (kcal/mol) = -103.54
S298 (cal/mol*K) = -29.40
G298 (kcal/mol) = -94.78

! Template reaction: Birad_R_Recombination ! Flux pairs: F(37), S(144); S(167), S(144); ! Estimated using template [H/Val7_rad;Birad] for rate rule [Val7_rad;Birad] ! Euclidian distance = 1.0 ! family: Birad_R_Recombination F(37)+S(167)=S(144) 1.000000e+13 0.000 0.000

366.

⇔

Birad_R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.6	+7.6

Arrhenius(A=(2.04495e+06,'m^3/(mol*s)'), n=0.382229, Ea=(-1.73823,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_ter_rad;Birad] Euclidian distance = 2.0 family: Birad_R_Recombination""")

H298 (kcal/mol) = -108.08
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -96.14

! Template reaction: Birad_R_Recombination ! Flux pairs: S(148), S(144); CF2(168), S(144); ! Estimated using template [Y_rad;Birad] for rate rule [C_ter_rad;Birad] ! Euclidian distance = 2.0 ! family: Birad_R_Recombination CF2(168)+S(148)=S(144) 2.044948e+12 0.382 -0.415

367.

⇔

Cyclic_Thioether_Formation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-35.7	-12.4	-4.6	-0.7

Arrhenius(A=(1e+11,'s^-1'), n=0, Ea=(447.244,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [RnSS;Y_rad_intra;SS_intra] for rate rule [R4SS_SSS;C_ter_rad_intra;SOH] Euclidian distance = 3.4641016151377544 family: Cyclic_Thioether_Formation Ea raised from 444.6 to 447.2 kJ/mol to match endothermicity of reaction.""")

H298 (kcal/mol) = 106.25
S298 (cal/mol*K) = -51.08
G298 (kcal/mol) = 121.48

! Template reaction: Cyclic_Thioether_Formation ! Flux pairs: S(144), S(169); S(144), OH(6); ! Estimated using template [RnSS;Y_rad_intra;SS_intra] for rate rule [R4SS_SSS;C_ter_rad_intra;SOH] ! Euclidian distance = 3.4641016151377544 ! family: Cyclic_Thioether_Formation ! Ea raised from 444.6 to 447.2 kJ/mol to match endothermicity of reaction. S(144)=OH(6)+S(169) 1.000000e+11 0.000 106.894

368.

⇔

Intra_R_Add_Endocyclic

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-2.8	+4.0	+6.4	+7.5

Arrhenius(A=(3.65428e+08,'s^-1'), n=0.694501, Ea=(126.753,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R6;multiplebond_intra;radadd_intra_cs] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Intra_R_Add_Endocyclic Ea raised from 123.6 to 126.8 kJ/mol to match endothermicity of reaction.""")

H298 (kcal/mol) = 29.53
S298 (cal/mol*K) = 14.10
G298 (kcal/mol) = 25.33

! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: S(144), S(170); ! Estimated using an average for rate rule [R6;multiplebond_intra;radadd_intra_cs] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Intra_R_Add_Endocyclic ! Ea raised from 123.6 to 126.8 kJ/mol to match endothermicity of reaction. S(144)=S(170) 3.654278e+08 0.695 30.295

369.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.0	+1.9	+3.1	+3.7

Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(39.824,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -69.66
S298 (cal/mol*K) = -67.50
G298 (kcal/mol) = -49.55

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(171), S(144); F2(78), S(144); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(171)=S(144) 1.186544e+02 2.636 9.518

370.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.5	+4.1	+4.5

Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(10.0765,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -116.29
S298 (cal/mol*K) = -34.67
G298 (kcal/mol) = -105.95

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(172), S(144); F2(78), S(144); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(172)=S(144) 1.186544e+02 2.636 2.408

371.

⇔

halocarbene_recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.1	+7.2	+7.3

Arrhenius(A=(518506,'m^3/(mol*s)'), n=0.4717, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F',), comment="""Estimated from node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F""")

H298 (kcal/mol) = -101.82
S298 (cal/mol*K) = -31.60
G298 (kcal/mol) = -92.41

! Template reaction: halocarbene_recombination ! Flux pairs: F(37), S(144); S(131), S(144); ! Estimated from node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F F(37)+S(131)=S(144) 5.185060e+11 0.472 0.000

372.

⇔

halocarbene_recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.3	+6.6	+6.9	+7.0

Arrhenius(A=(786.723,'m^3/(mol*s)'), n=1.25031, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl',), comment="""Estimated from node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl""")

H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39

! Template reaction: halocarbene_recombination ! Flux pairs: S(148), S(144); CF2(43), S(144); ! Estimated from node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl CF2(43)+S(148)=S(144) 7.867230e+08 1.250 0.000 DUPLICATE

373.

⇔

intra_H_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.7	+6.5	+7.9	+8.8

Arrhenius(A=(85.2996,'s^-1'), n=2.53443, Ea=(58.4462,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6H_SSSSS;C_rad_out_single;XH_out] for rate rule [R6H_SSSSS;C_rad_out_noH;O_H_out] Euclidian distance = 1.4142135623730951 family: intra_H_migration""")

H298 (kcal/mol) = -20.87
S298 (cal/mol*K) = 0.22
G298 (kcal/mol) = -20.94

! Template reaction: intra_H_migration ! Flux pairs: S(144), S(173); ! Estimated using template [R6H_SSSSS;C_rad_out_single;XH_out] for rate rule [R6H_SSSSS;C_rad_out_noH;O_H_out] ! Euclidian distance = 1.4142135623730951 ! family: intra_H_migration S(144)=S(173) 8.529959e+01 2.534 13.969

374.

⇔

intra_OH_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.4	+6.7	+7.8	+8.3

Arrhenius(A=(8.71e+09,'s^-1'), n=0, Ea=(62.3416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [R4OOH_SSS;C_rad_out_noH] Euclidian distance = 0 family: intra_OH_migration""")

H298 (kcal/mol) = -23.34
S298 (cal/mol*K) = 7.63
G298 (kcal/mol) = -25.61

! Template reaction: intra_OH_migration ! Flux pairs: S(144), S(174); ! Estimated using an average for rate rule [R4OOH_SSS;C_rad_out_noH] ! Euclidian distance = 0 ! family: intra_OH_migration S(144)=S(174) 8.710000e+09 0.000 14.900

375.

⇔

intra_halogen_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-10.1	+0.9	+5.0	+7.1

Arrhenius(A=(0.0186161,'s^-1'), n=4.16824, Ea=(188.167,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R3F',), comment="""Estimated from node R3F Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -19.91
S298 (cal/mol*K) = -0.02
G298 (kcal/mol) = -19.90

! Template reaction: intra_halogen_migration ! Flux pairs: S(144), S(175); ! Estimated from node R3F ! Multiplied by reaction path degeneracy 2.0 S(144)=S(175) 1.861606e-02 4.168 44.973

376.

⇔

intra_halogen_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-3.8	+4.3	+7.4	+9.1

Arrhenius(A=(0.00726632,'s^-1'), n=4.43046, Ea=(130.297,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R4F_Ext-3R!H-R',), comment="""Estimated from node R4F_Ext-3R!H-R Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -63.16
S298 (cal/mol*K) = 2.82
G298 (kcal/mol) = -64.00

! Template reaction: intra_halogen_migration ! Flux pairs: S(144), S(176); ! Estimated from node R4F_Ext-3R!H-R ! Multiplied by reaction path degeneracy 2.0 S(144)=S(176) 7.266320e-03 4.430 31.142

377.

⇔

intra_halogen_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-2.9	+5.0	+7.7	+9.0

Arrhenius(A=(2.01526e+12,'s^-1'), n=0.18834, Ea=(150.057,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R2F_Ext-1R!H-R_4R!H->C',), comment="""Estimated from node R2F_Ext-1R!H-R_4R!H->C Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -16.28
S298 (cal/mol*K) = -0.29
G298 (kcal/mol) = -16.20

! Template reaction: intra_halogen_migration ! Flux pairs: S(144), S(177); ! Estimated from node R2F_Ext-1R!H-R_4R!H->C ! Multiplied by reaction path degeneracy 2.0 S(144)=S(177) 2.015260e+12 0.188 35.865

378.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-33.1	-13.9	-7.3	-3.8

Arrhenius(A=(2.22791e-07,'m^3/(mol*s)'), n=3.59921, Ea=(345.713,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CC_N-2Br1sCl1sF1sHI1s->H',), comment="""Estimated from node CC_N-2Br1sCl1sF1sHI1s->H""")

H298 (kcal/mol) = -53.09
S298 (cal/mol*K) = -42.44
G298 (kcal/mol) = -40.45

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C4F9(145); C3F7(147), C4F9(145); ! Estimated from node CC_N-2Br1sCl1sF1sHI1s->H CF2(43)+C3F7(147)=C4F9(145) 2.227910e-01 3.599 82.627 DUPLICATE

379.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-3.0	+3.2	+4.2	+4.2

Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(195.945,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -76.68
S298 (cal/mol*K) = -42.14
G298 (kcal/mol) = -64.12

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C2F4(142), C4F9(145); C2F5(153), C4F9(145); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 C2F4(142)+C2F5(153)=C4F9(145) 1.051407e+60 -13.541 46.832

380.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-24.6	-9.5	-4.2	-1.4

Arrhenius(A=(4.00746e-06,'m^3/(mol*s)'), n=3.3552, Ea=(270.387,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R',), comment="""Estimated from node CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -53.09
S298 (cal/mol*K) = -42.44
G298 (kcal/mol) = -40.45

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C4F9(145); C3F7(147), C4F9(145); ! Estimated from node CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R ! Multiplied by reaction path degeneracy 3.0 CF2(43)+C3F7(147)=C4F9(145) 4.007460e+00 3.355 64.624 DUPLICATE

381.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+4.8	+5.6	+6.0

Arrhenius(A=(1.575e+07,'m^3/(mol*s)'), n=3.11585e-09, Ea=(45.7821,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F',), comment="""Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F""")

H298 (kcal/mol) = -60.32
S298 (cal/mol*K) = -30.37
G298 (kcal/mol) = -51.27

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4F8(178), C4F9(145); F(37), C4F9(145); ! Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F F(37)+C4F8(178)=C4F9(145) 1.575000e+13 0.000 10.942

383.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -115.17
S298 (cal/mol*K) = -38.68
G298 (kcal/mol) = -103.64

! Template reaction: R_Recombination ! Flux pairs: C4F8(179), C4F9(145); F(37), C4F9(145); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -36.8 to 0.0 kJ/mol. F(37)+C4F8(179)=C4F9(145) 2.631310e-05 4.712 0.000

384.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -114.72
S298 (cal/mol*K) = -42.80
G298 (kcal/mol) = -101.97

! Template reaction: R_Recombination ! Flux pairs: C4F8(180), C4F9(145); F(37), C4F9(145); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -36.4 to 0.0 kJ/mol. F(37)+C4F8(180)=C4F9(145) 2.631310e-05 4.712 0.000

385.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+3.9	+4.7	+5.3

Arrhenius(A=(5.26262e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Multiplied by reaction path degeneracy 2.0 Ea raised from -44.5 to 0.0 kJ/mol.""")

H298 (kcal/mol) = -123.24
S298 (cal/mol*K) = -38.76
G298 (kcal/mol) = -111.69

! Template reaction: R_Recombination ! Flux pairs: C4F8(157), C4F9(145); F(37), C4F9(145); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 2.0 ! Ea raised from -44.5 to 0.0 kJ/mol. F(37)+C4F8(157)=C4F9(145) 5.262620e-05 4.712 0.000

386.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+3.9	+4.7	+5.3

H298 (kcal/mol) = -86.40
S298 (cal/mol*K) = -49.52
G298 (kcal/mol) = -71.65

! Template reaction: R_Recombination ! Flux pairs: C2F4(164), C4F9(145); C2F5(153), C4F9(145); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 2.0 ! Ea raised from -4.7 to 0.0 kJ/mol. C2F4(164)+C2F5(153)=C4F9(145) 5.262620e-05 4.712 0.000

387.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+3.9	+4.7	+5.3

H298 (kcal/mol) = -90.28
S298 (cal/mol*K) = -47.65
G298 (kcal/mol) = -76.08

! Template reaction: R_Recombination ! Flux pairs: C3F6(163), C4F9(145); CF3(45), C4F9(145); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 2.0 ! Ea raised from -9.5 to 0.0 kJ/mol. CF3(45)+C3F6(163)=C4F9(145) 5.262620e-05 4.712 0.000

388.

⇔

Birad_R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

H298 (kcal/mol) = -108.52
S298 (cal/mol*K) = -31.96
G298 (kcal/mol) = -99.00

! Template reaction: Birad_R_Recombination ! Flux pairs: F(37), C4F9(145); C4F8(181), C4F9(145); ! Estimated using template [H/Val7_rad;Birad] for rate rule [Val7_rad;Birad] ! Euclidian distance = 1.0 ! family: Birad_R_Recombination F(37)+C4F8(181)=C4F9(145) 1.000000e+13 0.000 0.000

389.

⇔

Birad_R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.6	+7.6

H298 (kcal/mol) = -109.84
S298 (cal/mol*K) = -42.44
G298 (kcal/mol) = -97.20

! Template reaction: Birad_R_Recombination ! Flux pairs: C3F7(147), C4F9(145); CF2(168), C4F9(145); ! Estimated using template [Y_rad;Birad] for rate rule [C_ter_rad;Birad] ! Euclidian distance = 2.0 ! family: Birad_R_Recombination CF2(168)+C3F7(147)=C4F9(145) 2.044948e+12 0.382 -0.415

390.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.5	+3.6	+4.2	+4.6

Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(6.46768,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -127.17
S298 (cal/mol*K) = -38.47
G298 (kcal/mol) = -115.71

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C4F7(182), C4F9(145); F2(78), C4F9(145); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C4F7(182)=C4F9(145) 1.186544e+02 2.636 1.546

391.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.2	+4.0	+4.4	+4.8

Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -145.17
S298 (cal/mol*K) = -41.87
G298 (kcal/mol) = -132.69

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C4F7(183), C4F9(145); F2(78), C4F9(145); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C4F7(183)=C4F9(145) 1.186544e+02 2.636 0.000

392.

⇔

halocarbene_recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.1	+7.2	+7.3

H298 (kcal/mol) = -108.43
S298 (cal/mol*K) = -33.02
G298 (kcal/mol) = -98.59

! Template reaction: halocarbene_recombination ! Flux pairs: F(37), C4F9(145); C4F8(127), C4F9(145); ! Estimated from node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F F(37)+C4F8(127)=C4F9(145) 5.185060e+11 0.472 0.000

393.

⇔

halocarbene_recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.3	+6.6	+6.9	+7.0

H298 (kcal/mol) = -53.09
S298 (cal/mol*K) = -42.44
G298 (kcal/mol) = -40.45

! Template reaction: halocarbene_recombination ! Flux pairs: C3F7(147), C4F9(145); CF2(43), C4F9(145); ! Estimated from node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl CF2(43)+C3F7(147)=C4F9(145) 7.867230e+08 1.250 0.000 DUPLICATE

394.

⇔

intra_halogen_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-12.3	-0.2	+4.2	+6.6

Arrhenius(A=(0.0186161,'s^-1'), n=4.16824, Ea=(209.193,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R3F',), comment="""Estimated from node R3F Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -9.03
S298 (cal/mol*K) = 0.56
G298 (kcal/mol) = -9.20

! Template reaction: intra_halogen_migration ! Flux pairs: C4F9(145), C4F9(184); ! Estimated from node R3F ! Multiplied by reaction path degeneracy 2.0 C4F9(145)=C4F9(184) 1.861606e-02 4.168 49.998 DUPLICATE

395.

⇔

intra_halogen_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-4.3	+4.3	+7.2	+8.6

Arrhenius(A=(2.01526e+12,'s^-1'), n=0.18834, Ea=(163.925,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R2F_Ext-1R!H-R_4R!H->C',), comment="""Estimated from node R2F_Ext-1R!H-R_4R!H->C Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -9.03
S298 (cal/mol*K) = 0.56
G298 (kcal/mol) = -9.20

! Template reaction: intra_halogen_migration ! Flux pairs: C4F9(145), C4F9(184); ! Estimated from node R2F_Ext-1R!H-R_4R!H->C ! Multiplied by reaction path degeneracy 2.0 C4F9(145)=C4F9(184) 2.015260e+12 0.188 39.179 DUPLICATE

396.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.9	+7.2	+7.3

Arrhenius(A=(1088.93,'m^3/(mol*s)'), n=1.29773, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.039685913389855436, var=0.6716253375146022, Tref=1000.0, N=102, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N""")

H298 (kcal/mol) = -257.63
S298 (cal/mol*K) = 18.29
G298 (kcal/mol) = -263.08

! Template reaction: Disproportionation ! Flux pairs: OH(6), H2O(2); S(185), S(144); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N OH(6)+S(185)=H2O(2)+S(144) 1.088930e+09 1.298 0.000

397.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+7.3	+7.5	+7.7

Arrhenius(A=(734.964,'m^3/(mol*s)'), n=1.46504, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.24920567325644633, var=1.6878531172378077, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_1R!H->O_N-4BrClFHO->Cl',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_1R!H->O_N-4BrClFHO->Cl Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -147.92
S298 (cal/mol*K) = -38.63
G298 (kcal/mol) = -136.40

! Template reaction: Disproportionation ! Flux pairs: S(186), S(144); OH(6), H2O(2); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_1R!H->O_N-4BrClFHO->Cl ! Multiplied by reaction path degeneracy 2.0 OH(6)+S(186)=H2O(2)+S(144) 7.349640e+08 1.465 0.000

398.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.2	+6.3	+6.9	+7.3

Arrhenius(A=(0.000108079,'m^3/(mol*s)'), n=3.43515, Ea=(1.012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS-R_N-4BrCFNOS->S_Sp-5R!H-4BrCFNO_3BrHINO->O_Ext-1CNO-R_N-6R!H->O_Ext-1CNO-R_Ext-4BrCFNO-R_5R!H->F_N-8R!H->Cl_N-8BrFO->O_Ext-4BrCFNO-R_N-8BrF->Br',), comment="""Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS-R_N-4BrCFNOS->S_Sp-5R!H-4BrCFNO_3BrHINO->O_Ext-1CNO-R_N-6R!H->O_Ext-1CNO-R_Ext-4BrCFNO-R_5R!H->F_N-8R!H->Cl_N-8BrFO->O_Ext-4BrCFNO-R_N-8BrF->Br""")

H298 (kcal/mol) = -18.11
S298 (cal/mol*K) = 3.56
G298 (kcal/mol) = -19.17

! Template reaction: H_Abstraction ! Flux pairs: OH(6), H2O(2); S(187), S(144); ! Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS- ! R_N-4BrCFNOS->S_Sp-5R!H-4BrCFNO_3BrHINO->O_Ext-1CNO-R_N-6R!H->O_Ext-1CNO-R_Ext-4BrCFNO-R_5R!H->F_N-8R!H->Cl_N-8BrFO->O_Ext-4BrCFNO-R_N-8BrF->Br OH(6)+S(187)=H2O(2)+S(144) 1.080790e+02 3.435 0.242

400.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-33.2	-14.0	-7.3	-3.8

Arrhenius(A=(2.22791e-07,'m^3/(mol*s)'), n=3.59921, Ea=(346.955,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CC_N-2Br1sCl1sF1sHI1s->H',), comment="""Estimated from node CC_N-2Br1sCl1sF1sHI1s->H""")

H298 (kcal/mol) = -52.47
S298 (cal/mol*K) = -39.62
G298 (kcal/mol) = -40.66

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C3F8(126); C2F6(53), C3F8(126); ! Estimated from node CC_N-2Br1sCl1sF1sHI1s->H CF2(43)+C2F6(53)=C3F8(126) 2.227910e-01 3.599 82.924 DUPLICATE

401.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-3.4	+3.0	+4.2	+4.2

Arrhenius(A=(1.40188e+54,'m^3/(mol*s)'), n=-13.541, Ea=(200.601,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 4.0""")

H298 (kcal/mol) = -73.74
S298 (cal/mol*K) = -39.59
G298 (kcal/mol) = -61.94

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C2F4(142), C3F8(126); CF4(44), C3F8(126); ! Estimated from node Root ! Multiplied by reaction path degeneracy 4.0 CF4(44)+C2F4(142)=C3F8(126) 1.401876e+60 -13.541 47.945

402.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-24.4	-9.2	-3.9	-1.1

Arrhenius(A=(8.01492e-06,'m^3/(mol*s)'), n=3.3552, Ea=(271.493,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R',), comment="""Estimated from node CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R Multiplied by reaction path degeneracy 6.0""")

H298 (kcal/mol) = -52.47
S298 (cal/mol*K) = -39.62
G298 (kcal/mol) = -40.66

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C3F8(126); C2F6(53), C3F8(126); ! Estimated from node CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R ! Multiplied by reaction path degeneracy 6.0 CF2(43)+C2F6(53)=C3F8(126) 8.014920e+00 3.355 64.888 DUPLICATE

403.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+6.0	+6.0	+6.0

Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(0.391126,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")

H298 (kcal/mol) = -114.60
S298 (cal/mol*K) = -38.63
G298 (kcal/mol) = -103.09

! Template reaction: R_Recombination ! Flux pairs: C3F7(189), C3F8(126); F(37), C3F8(126); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+C3F7(189)=C3F8(126) 1.000000e+12 0.000 0.093

404.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+6.0	+6.0	+6.0

Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")

H298 (kcal/mol) = -121.99
S298 (cal/mol*K) = -39.99
G298 (kcal/mol) = -110.07

! Template reaction: R_Recombination ! Flux pairs: C3F7(147), C3F8(126); F(37), C3F8(126); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+C3F7(147)=C3F8(126) 1.000000e+12 0.000 0.000

405.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -90.96
S298 (cal/mol*K) = -47.86
G298 (kcal/mol) = -76.70

! Template reaction: R_Recombination ! Flux pairs: C2F5(153), C3F8(126); CF3(45), C3F8(126); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -10.3 to 0.0 kJ/mol. CF3(45)+C2F5(153)=C3F8(126) 2.631310e-05 4.712 0.000

406.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.2	+4.0	+4.4	+4.8

H298 (kcal/mol) = -145.60
S298 (cal/mol*K) = -41.18
G298 (kcal/mol) = -133.33

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C3F6(190), C3F8(126); F2(78), C3F8(126); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C3F6(190)=C3F8(126) 1.186544e+02 2.636 0.000

407.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-33.1	-13.8	-7.1	-3.6

Arrhenius(A=(4.45582e-07,'m^3/(mol*s)'), n=3.59921, Ea=(349.198,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CC_N-2Br1sCl1sF1sHI1s->H',), comment="""Estimated from node CC_N-2Br1sCl1sF1sHI1s->H Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(125); S(131), S(125); ! Estimated from node CC_N-2Br1sCl1sF1sHI1s->H ! Multiplied by reaction path degeneracy 2.0 CF2(43)+S(131)=S(125) 4.455820e-01 3.599 83.460 DUPLICATE

408.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-5.1	+2.1	+3.5	+3.7

Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(216.403,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -64.02
S298 (cal/mol*K) = -40.40
G298 (kcal/mol) = -51.98

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(137), S(125); C3F6(140), S(125); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 S(137)+C3F6(140)=S(125) 1.051407e+60 -13.541 51.722

409.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-7.9	+0.5	+2.2	+2.6

H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(125); S(131), S(125); ! Estimated from node Root CF2(43)+S(131)=S(125) 3.504690e+59 -13.541 56.880 DUPLICATE

410.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-3.8	+2.8	+3.9	+4.0

H298 (kcal/mol) = -71.88
S298 (cal/mol*K) = -39.79
G298 (kcal/mol) = -60.02

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(135), S(125); C2F4(142), S(125); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 C2F4(142)+S(135)=S(125) 1.051407e+60 -13.541 48.658

411.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.9	+2.9	+4.0	+4.7

Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(12.0261,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R""")

H298 (kcal/mol) = -73.62
S298 (cal/mol*K) = -39.78
G298 (kcal/mol) = -61.76

! Template reaction: R_Recombination ! Flux pairs: S(144), S(125); CF(50), S(125); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R CF(50)+S(144)=S(125) 2.631310e-05 4.712 2.874

413.

⇔

1,3_sigmatropic_rearrangement

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-8.8	+2.3	+6.0	+7.9

H298 (kcal/mol) = -53.70
S298 (cal/mol*K) = 13.62
G298 (kcal/mol) = -57.76

! Template reaction: 1,3_sigmatropic_rearrangement ! Flux pairs: S(192), S(125); ! Estimated from node F S(192)=S(125) 8.889520e+10 0.725 49.724

414.

⇔

1,3_sigmatropic_rearrangement

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.3	+6.4	+8.9	+10.0

H298 (kcal/mol) = -38.05
S298 (cal/mol*K) = 15.84
G298 (kcal/mol) = -42.77

! Template reaction: 1,3_sigmatropic_rearrangement ! Flux pairs: S(193), S(125); ! Estimated from node Root S(193)=S(125) 4.627090e+20 -1.976 37.958

415.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.0	+1.9	+3.1	+3.7

Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(40.0553,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -69.42
S298 (cal/mol*K) = -67.39
G298 (kcal/mol) = -49.34

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(194), S(125); F2(78), S(125); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(194)=S(125) 1.186544e+02 2.636 9.573

416.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.3	+3.5	+4.1	+4.6

Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(8.6951,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -120.10
S298 (cal/mol*K) = -36.95
G298 (kcal/mol) = -109.09

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(195), S(125); F2(78), S(125); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(195)=S(125) 1.186544e+02 2.636 2.078

417.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.3	+3.6	+4.2	+4.6

Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(8.26633,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -121.36
S298 (cal/mol*K) = -34.68
G298 (kcal/mol) = -111.02

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(196), S(125); F2(78), S(125); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(196)=S(125) 1.186544e+02 2.636 1.976

419.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-32.9	-13.6	-6.9	-3.4

Arrhenius(A=(6.68373e-07,'m^3/(mol*s)'), n=3.59921, Ea=(349.198,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CC_N-2Br1sCl1sF1sHI1s->H',), comment="""Estimated from node CC_N-2Br1sCl1sF1sHI1s->H Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(139); S(125), S(139); ! Estimated from node CC_N-2Br1sCl1sF1sHI1s->H ! Multiplied by reaction path degeneracy 3.0 CF2(43)+S(125)=S(139) 6.683730e-01 3.599 83.460 DUPLICATE

420.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-5.1	+2.1	+3.5	+3.7

Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(215.795,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -64.39
S298 (cal/mol*K) = -39.83
G298 (kcal/mol) = -52.52

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(137), S(139); C4F8(127), S(139); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 S(137)+C4F8(127)=S(139) 1.051407e+60 -13.541 51.576

421.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-5.3	+2.0	+3.4	+3.6

Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(217.904,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -63.12
S298 (cal/mol*K) = -40.68
G298 (kcal/mol) = -51.00

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(135), S(139); C3F6(140), S(139); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 C3F6(140)+S(135)=S(139) 1.051407e+60 -13.541 52.080

422.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-7.9	+0.5	+2.2	+2.6

H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(139); S(125), S(139); ! Estimated from node Root CF2(43)+S(125)=S(139) 3.504690e+59 -13.541 56.880 DUPLICATE

423.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-3.8	+2.8	+3.9	+4.0

H298 (kcal/mol) = -71.88
S298 (cal/mol*K) = -39.79
G298 (kcal/mol) = -60.02

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(131), S(139); C2F4(142), S(139); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 C2F4(142)+S(131)=S(139) 1.051407e+60 -13.541 48.658

424.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.9	+2.9	+4.0	+4.7

H298 (kcal/mol) = -73.62
S298 (cal/mol*K) = -39.78
G298 (kcal/mol) = -61.76

! Template reaction: R_Recombination ! Flux pairs: S(146), S(139); CF(50), S(139); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R CF(50)+S(146)=S(139) 2.631310e-05 4.712 2.874

426.

⇔

1,3_sigmatropic_rearrangement

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-8.8	+2.3	+6.0	+7.9

H298 (kcal/mol) = -53.70
S298 (cal/mol*K) = 13.62
G298 (kcal/mol) = -57.76

! Template reaction: 1,3_sigmatropic_rearrangement ! Flux pairs: S(199), S(139); ! Estimated from node F S(199)=S(139) 8.889520e+10 0.725 49.724

427.

⇔

1,3_sigmatropic_rearrangement

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.3	+6.4	+8.9	+10.0

H298 (kcal/mol) = -38.05
S298 (cal/mol*K) = 15.84
G298 (kcal/mol) = -42.77

! Template reaction: 1,3_sigmatropic_rearrangement ! Flux pairs: S(200), S(139); ! Estimated from node Root S(200)=S(139) 4.627090e+20 -1.976 37.958

428.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.2	+3.5	+4.1	+4.5

Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(9.01056,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -119.20
S298 (cal/mol*K) = -37.23
G298 (kcal/mol) = -108.10

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(201), S(139); F2(78), S(139); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(201)=S(139) 1.186544e+02 2.636 2.154

429.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.0	+1.9	+3.1	+3.7

H298 (kcal/mol) = -69.42
S298 (cal/mol*K) = -67.39
G298 (kcal/mol) = -49.34

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(202), S(139); F2(78), S(139); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(202)=S(139) 1.186544e+02 2.636 9.573

430.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.2	+3.5	+4.1	+4.5

H298 (kcal/mol) = -119.20
S298 (cal/mol*K) = -37.23
G298 (kcal/mol) = -108.10

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(203), S(139); F2(78), S(139); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(203)=S(139) 1.186544e+02 2.636 2.154

431.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.3	+3.6	+4.2	+4.6

H298 (kcal/mol) = -121.36
S298 (cal/mol*K) = -34.68
G298 (kcal/mol) = -111.02

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(204), S(139); F2(78), S(139); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(204)=S(139) 1.186544e+02 2.636 1.976

432.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-24.7	-9.4	-4.1	-1.3

Arrhenius(A=(5.34327,'cm^3/(mol*s)'), n=3.3552, Ea=(272.197,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.1212, dn = +|- 0.0150298, dEa = +|- 0.0817915 kJ/molMatched reaction 22 CF2_r1 + CF4_r23 <=> FC(F)(F)C(F)(F)F_p123 in 1,2_Insertion_carbene/training This reaction matched rate rule [CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R] family: 1,2_Insertion_carbene""")

H298 (kcal/mol) = -52.07
S298 (cal/mol*K) = -40.34
G298 (kcal/mol) = -40.05

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C2F6(53); CF4(44), C2F6(53); ! Fitted to 50 data points; dA = *|/ 1.1212, dn = +|- 0.0150298, dEa = +|- 0.0817915 kJ/molMatched reaction 22 CF2_r1 + CF4_r23 <=> ! FC(F)(F)C(F)(F)F_p123 in 1,2_Insertion_carbene/training ! This reaction matched rate rule [CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R] ! family: 1,2_Insertion_carbene CF2(43)+CF4(44)=C2F6(53) 5.343270e+00 3.355 65.057

433.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+6.0	+6.0	+6.0

H298 (kcal/mol) = -123.90
S298 (cal/mol*K) = -40.43
G298 (kcal/mol) = -111.86

! Template reaction: R_Recombination ! Flux pairs: C2F5(153), C2F6(53); F(37), C2F6(53); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+C2F5(153)=C2F6(53) 1.000000e+12 0.000 0.000

434.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.2	+4.0	+4.4	+4.8

H298 (kcal/mol) = -160.71
S298 (cal/mol*K) = -40.30
G298 (kcal/mol) = -148.70

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: CF2CF2(61), C2F6(53); F2(78), C2F6(53); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+CF2CF2(61)=C2F6(53) 1.186544e+02 2.636 0.000

436.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-33.1	-13.8	-7.1	-3.6

H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(146); S(144), S(146); ! Estimated from node CC_N-2Br1sCl1sF1sHI1s->H ! Multiplied by reaction path degeneracy 2.0 CF2(43)+S(144)=S(146) 4.455820e-01 3.599 83.460 DUPLICATE

437.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-5.9	+1.7	+3.2	+3.5

Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(223.897,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -59.54
S298 (cal/mol*K) = -40.77
G298 (kcal/mol) = -47.40

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(137), S(146); C3F7(147), S(146); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 S(137)+C3F7(147)=S(146) 1.051407e+60 -13.541 53.513

438.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-5.5	+1.9	+3.3	+3.6

Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(220.295,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -61.69
S298 (cal/mol*K) = -41.03
G298 (kcal/mol) = -49.46

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(135), S(146); C2F5(153), S(146); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 C2F5(153)+S(135)=S(146) 1.051407e+60 -13.541 52.652

439.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-7.9	+0.5	+2.2	+2.6

H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(146); S(144), S(146); ! Estimated from node Root CF2(43)+S(144)=S(146) 3.504690e+59 -13.541 56.880 DUPLICATE

440.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.6	+4.4	+5.3	+5.8

H298 (kcal/mol) = -52.79
S298 (cal/mol*K) = -28.43
G298 (kcal/mol) = -44.32

! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(191), S(146); F(37), S(146); ! Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F F(37)+S(191)=S(146) 1.575000e+13 0.000 12.911

441.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+3.2	+3.8	+4.3

Arrhenius(A=(6.00392e-07,'m^3/(mol*s)'), n=3.22539, Ea=(5.68551,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.6344808260200242, var=1.3100047285217136, Tref=1000.0, N=132, data_mean=0.0, correlation='Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_Ext-3R-R_Ext-1R!H-R_N-8R!H-inRing_Ext-1R!H-R',), comment="""Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_Ext-3R-R_Ext-1R!H-R_N-8R!H-inRing_Ext-1R!H-R Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -34.47
S298 (cal/mol*K) = -36.71
G298 (kcal/mol) = -23.53

! Template reaction: R_Addition_MultipleBond ! Flux pairs: CF2CF2(61), S(146); S(148), S(146); ! Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_Ext-3R-R_Ext-1R!H-R_N-8R!H-inRing_Ext-1R!H-R ! Multiplied by reaction path degeneracy 2.0 CF2CF2(61)+S(148)=S(146) 6.003920e-01 3.225 1.359

442.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.8	+7.8	+7.9	+7.9

H298 (kcal/mol) = -83.60
S298 (cal/mol*K) = -46.77
G298 (kcal/mol) = -69.66

! Template reaction: R_Recombination ! Flux pairs: OH(6), S(146); S(206), S(146); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_2R->C_Ext-2C-R OH(6)+S(206)=S(146) 7.700000e+13 0.000 0.180

444.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.1	+1.9	+3.3	+4.2

H298 (kcal/mol) = -60.07
S298 (cal/mol*K) = -41.32
G298 (kcal/mol) = -47.76

! Template reaction: R_Recombination ! Flux pairs: S(208), S(146); F(37), S(146); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R F(37)+S(208)=S(146) 2.631310e-05 4.712 7.508

445.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -103.70
S298 (cal/mol*K) = -37.90
G298 (kcal/mol) = -92.40

! Template reaction: R_Recombination ! Flux pairs: S(209), S(146); F(37), S(146); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -24.9 to 0.0 kJ/mol. F(37)+S(209)=S(146) 2.631310e-05 4.712 0.000

446.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -98.70
S298 (cal/mol*K) = -37.90
G298 (kcal/mol) = -87.40

! Template reaction: R_Recombination ! Flux pairs: S(210), S(146); F(37), S(146); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -19.3 to 0.0 kJ/mol. F(37)+S(210)=S(146) 2.631310e-05 4.712 0.000

447.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -103.94
S298 (cal/mol*K) = -39.27
G298 (kcal/mol) = -92.24

! Template reaction: R_Recombination ! Flux pairs: S(211), S(146); F(37), S(146); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -25.2 to 0.0 kJ/mol. F(37)+S(211)=S(146) 2.631310e-05 4.712 0.000

448.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.8	+7.9	+7.9	+8.0

H298 (kcal/mol) = -79.78
S298 (cal/mol*K) = -30.08
G298 (kcal/mol) = -70.82

! Template reaction: R_Recombination ! Flux pairs: H(3), S(146); S(212), S(146); ! Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl ! Multiplied by reaction path degeneracy 3.0 H(3)+S(212)=S(146) 6.217290e+12 0.360 0.000

449.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.0	+3.6	+4.5	+5.2

Arrhenius(A=(5.26262e-11,'m^3/(mol*s)'), n=4.71246, Ea=(4.43702,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -79.28
S298 (cal/mol*K) = -47.07
G298 (kcal/mol) = -65.25

! Template reaction: R_Recombination ! Flux pairs: S(150), S(146); C3F6(163), S(146); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 2.0 S(150)+C3F6(163)=S(146) 5.262620e-05 4.712 1.060

450.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.2	+3.8	+4.6	+5.2

Arrhenius(A=(5.26262e-11,'m^3/(mol*s)'), n=4.71246, Ea=(2.0677,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -81.09
S298 (cal/mol*K) = -25.95
G298 (kcal/mol) = -73.36

! Template reaction: R_Recombination ! Flux pairs: S(162), S(146); C4F8(157), S(146); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 2.0 S(162)+C4F8(157)=S(146) 5.262620e-05 4.712 0.494

451.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.3	+3.8	+4.6	+5.2

Arrhenius(A=(5.26262e-11,'m^3/(mol*s)'), n=4.71246, Ea=(1.41425,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -81.60
S298 (cal/mol*K) = -47.17
G298 (kcal/mol) = -67.54

! Template reaction: R_Recombination ! Flux pairs: S(148), S(146); C2F4(164), S(146); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 2.0 C2F4(164)+S(148)=S(146) 5.262620e-05 4.712 0.338

452.

⇔

1,3_sigmatropic_rearrangement

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-8.8	+2.3	+6.0	+7.9

H298 (kcal/mol) = -53.70
S298 (cal/mol*K) = 13.62
G298 (kcal/mol) = -57.76

! Template reaction: 1,3_sigmatropic_rearrangement ! Flux pairs: S(213), S(146); ! Estimated from node F S(213)=S(146) 8.889520e+10 0.725 49.724

453.

⇔

1,3_sigmatropic_rearrangement

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.3	+6.4	+8.9	+10.0

H298 (kcal/mol) = -38.05
S298 (cal/mol*K) = 15.84
G298 (kcal/mol) = -42.77

! Template reaction: 1,3_sigmatropic_rearrangement ! Flux pairs: S(214), S(146); ! Estimated from node Root S(214)=S(146) 4.627090e+20 -1.976 37.958

454.

⇔

Birad_R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

H298 (kcal/mol) = -103.54
S298 (cal/mol*K) = -29.40
G298 (kcal/mol) = -94.78

! Template reaction: Birad_R_Recombination ! Flux pairs: F(37), S(146); S(215), S(146); ! Estimated using template [H/Val7_rad;Birad] for rate rule [Val7_rad;Birad] ! Euclidian distance = 1.0 ! family: Birad_R_Recombination F(37)+S(215)=S(146) 1.000000e+13 0.000 0.000

455.

⇔

Birad_R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.6	+7.6

H298 (kcal/mol) = -108.08
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -96.14

! Template reaction: Birad_R_Recombination ! Flux pairs: S(144), S(146); CF2(168), S(146); ! Estimated using template [Y_rad;Birad] for rate rule [C_ter_rad;Birad] ! Euclidian distance = 2.0 ! family: Birad_R_Recombination CF2(168)+S(144)=S(146) 2.044948e+12 0.382 -0.415

456.

⇔

Cyclic_Thioether_Formation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-33.1	-11.0	-3.7	-0.0

Arrhenius(A=(1e+11,'s^-1'), n=0, Ea=(421.884,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [RnSS;Y_rad_intra;SS_intra] for rate rule [R5SS_SSSS;C_ter_rad_intra;SOH] Euclidian distance = 3.4641016151377544 family: Cyclic_Thioether_Formation Ea raised from 419.2 to 421.9 kJ/mol to match endothermicity of reaction.""")

H298 (kcal/mol) = 100.19
S298 (cal/mol*K) = -53.68
G298 (kcal/mol) = 116.18

! Template reaction: Cyclic_Thioether_Formation ! Flux pairs: S(146), S(216); S(146), OH(6); ! Estimated using template [RnSS;Y_rad_intra;SS_intra] for rate rule [R5SS_SSSS;C_ter_rad_intra;SOH] ! Euclidian distance = 3.4641016151377544 ! family: Cyclic_Thioether_Formation ! Ea raised from 419.2 to 421.9 kJ/mol to match endothermicity of reaction. S(146)=OH(6)+S(216) 1.000000e+11 0.000 100.833

457.

⇔

Intra_R_Add_Endocyclic

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-4.1	+3.4	+6.0	+7.3

Arrhenius(A=(5.02204e+08,'s^-1'), n=0.666455, Ea=(139.471,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R7;multiplebond_intra;radadd_intra_cs] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Intra_R_Add_Endocyclic Ea raised from 132.7 to 139.5 kJ/mol to match endothermicity of reaction.""")

H298 (kcal/mol) = 31.73
S298 (cal/mol*K) = 11.83
G298 (kcal/mol) = 28.20

! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: S(146), S(217); ! Estimated using an average for rate rule [R7;multiplebond_intra;radadd_intra_cs] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Intra_R_Add_Endocyclic ! Ea raised from 132.7 to 139.5 kJ/mol to match endothermicity of reaction. S(146)=S(217) 5.022041e+08 0.666 33.334

458.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.3	+3.5	+4.1	+4.5

Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(8.92354,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -119.44
S298 (cal/mol*K) = -37.34
G298 (kcal/mol) = -108.31

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(218), S(146); F2(78), S(146); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(218)=S(146) 1.186544e+02 2.636 2.133

459.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.0	+1.9	+3.1	+3.7

H298 (kcal/mol) = -69.42
S298 (cal/mol*K) = -67.39
G298 (kcal/mol) = -49.34

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(219), S(146); F2(78), S(146); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(219)=S(146) 1.186544e+02 2.636 9.573

460.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+3.4	+4.0	+4.5

Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(12.0959,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -111.29
S298 (cal/mol*K) = -34.67
G298 (kcal/mol) = -100.95

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(220), S(146); F2(78), S(146); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(220)=S(146) 1.186544e+02 2.636 2.891

461.

⇔

halocarbene_recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.1	+7.2	+7.3

H298 (kcal/mol) = -101.82
S298 (cal/mol*K) = -31.60
G298 (kcal/mol) = -92.41

! Template reaction: halocarbene_recombination ! Flux pairs: F(37), S(146); S(125), S(146); ! Estimated from node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F F(37)+S(125)=S(146) 5.185060e+11 0.472 0.000

462.

⇔

halocarbene_recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.3	+6.6	+6.9	+7.0

H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39

! Template reaction: halocarbene_recombination ! Flux pairs: S(144), S(146); CF2(43), S(146); ! Estimated from node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl CF2(43)+S(144)=S(146) 7.867230e+08 1.250 0.000 DUPLICATE

463.

⇔

intra_H_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.7	+5.6	+7.4	+8.3

Arrhenius(A=(383890,'s^-1'), n=1.48889, Ea=(84.9143,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R7H;C_rad_out_single;XH_out] for rate rule [R7H;C_rad_out_noH;O_H_out] Euclidian distance = 1.4142135623730951 family: intra_H_migration""")

H298 (kcal/mol) = -20.87
S298 (cal/mol*K) = 0.22
G298 (kcal/mol) = -20.94

! Template reaction: intra_H_migration ! Flux pairs: S(146), S(221); ! Estimated using template [R7H;C_rad_out_single;XH_out] for rate rule [R7H;C_rad_out_noH;O_H_out] ! Euclidian distance = 1.4142135623730951 ! family: intra_H_migration S(146)=S(221) 3.838898e+05 1.489 20.295

464.

⇔

intra_halogen_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-11.4	+0.5	+4.8	+7.2

Arrhenius(A=(0.00726632,'s^-1'), n=4.43046, Ea=(203.412,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R4F_Ext-3R!H-R',), comment="""Estimated from node R4F_Ext-3R!H-R Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -19.54
S298 (cal/mol*K) = -0.60
G298 (kcal/mol) = -19.36

! Template reaction: intra_halogen_migration ! Flux pairs: S(146), S(222); ! Estimated from node R4F_Ext-3R!H-R ! Multiplied by reaction path degeneracy 2.0 S(146)=S(222) 7.266320e-03 4.430 48.617

465.

⇔

intra_halogen_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-9.2	+1.4	+5.3	+7.4

Arrhenius(A=(0.0186161,'s^-1'), n=4.16824, Ea=(178.937,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R3F',), comment="""Estimated from node R3F Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -24.91
S298 (cal/mol*K) = -0.02
G298 (kcal/mol) = -24.90

! Template reaction: intra_halogen_migration ! Flux pairs: S(146), S(223); ! Estimated from node R3F ! Multiplied by reaction path degeneracy 2.0 S(146)=S(223) 1.861606e-02 4.168 42.767

466.

⇔

intra_halogen_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.1	+6.2	+8.0	+8.9

Arrhenius(A=(3.29706e+07,'s^-1'), n=1.15307, Ea=(91.5178,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R5nF',), comment="""Estimated from node R5nF Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -63.16
S298 (cal/mol*K) = 2.82
G298 (kcal/mol) = -64.00

! Template reaction: intra_halogen_migration ! Flux pairs: S(146), S(224); ! Estimated from node R5nF ! Multiplied by reaction path degeneracy 2.0 S(146)=S(224) 3.297060e+07 1.153 21.873

467.

⇔

intra_halogen_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-2.9	+5.0	+7.7	+9.0

H298 (kcal/mol) = -16.28
S298 (cal/mol*K) = -0.29
G298 (kcal/mol) = -16.20

! Template reaction: intra_halogen_migration ! Flux pairs: S(146), S(225); ! Estimated from node R2F_Ext-1R!H-R_4R!H->C ! Multiplied by reaction path degeneracy 2.0 S(146)=S(225) 2.015260e+12 0.188 35.865

468.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-24.4	-9.3	-4.1	-1.3

Arrhenius(A=(4.00746e-06,'m^3/(mol*s)'), n=3.3552, Ea=(268.126,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R',), comment="""Estimated from node CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -54.38
S298 (cal/mol*K) = -40.06
G298 (kcal/mol) = -42.44

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C3F7(147); C2F5(153), C3F7(147); ! Estimated from node CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R ! Multiplied by reaction path degeneracy 3.0 CF2(43)+C2F5(153)=C3F7(147) 4.007460e+00 3.355 64.084 DUPLICATE

469.

⇔

Birad_R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

H298 (kcal/mol) = -107.80
S298 (cal/mol*K) = -30.45
G298 (kcal/mol) = -98.73

! Template reaction: Birad_R_Recombination ! Flux pairs: F(37), C3F7(147); C3F6(226), C3F7(147); ! Estimated using template [H/Val7_rad;Birad] for rate rule [Val7_rad;Birad] ! Euclidian distance = 1.0 ! family: Birad_R_Recombination F(37)+C3F6(226)=C3F7(147) 1.000000e+13 0.000 0.000

470.

⇔

Birad_R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.6	+7.6

H298 (kcal/mol) = -111.13
S298 (cal/mol*K) = -40.06
G298 (kcal/mol) = -99.19

! Template reaction: Birad_R_Recombination ! Flux pairs: C2F5(153), C3F7(147); CF2(168), C3F7(147); ! Estimated using template [Y_rad;Birad] for rate rule [C_ter_rad;Birad] ! Euclidian distance = 2.0 ! family: Birad_R_Recombination CF2(168)+C2F5(153)=C3F7(147) 2.044948e+12 0.382 -0.415

471.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.5	+4.9	+5.6	+6.0

Arrhenius(A=(1.575e+07,'m^3/(mol*s)'), n=3.11585e-09, Ea=(44.6553,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F',), comment="""Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F""")

H298 (kcal/mol) = -61.41
S298 (cal/mol*K) = -28.60
G298 (kcal/mol) = -52.89

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C3F6(190), C3F7(147); F(37), C3F7(147); ! Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F F(37)+C3F6(190)=C3F7(147) 1.575000e+13 0.000 10.673

472.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.8	+3.9	+4.5	+4.9

Arrhenius(A=(1.89178e-07,'m^3/(mol*s)'), n=3.53001, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.4944253016374622, var=1.7828810760479818, Tref=1000.0, N=135, data_mean=0.0, correlation='Root_N-3R-inRing_Ext-3R-R_N-Sp-4R!H=3R_3R->C_Ext-1R!H-R_N-5R!H-inRing_Ext-1R!H-R',), comment="""Estimated from node Root_N-3R-inRing_Ext-3R-R_N-Sp-4R!H=3R_3R->C_Ext-1R!H-R_N-5R!H-inRing_Ext-1R!H-R Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -43.58
S298 (cal/mol*K) = -35.15
G298 (kcal/mol) = -33.10

! Template reaction: R_Addition_MultipleBond ! Flux pairs: CF2CF2(61), C3F7(147); CF3(45), C3F7(147); ! Estimated from node Root_N-3R-inRing_Ext-3R-R_N-Sp-4R!H=3R_3R->C_Ext-1R!H-R_N-5R!H-inRing_Ext-1R!H-R ! Multiplied by reaction path degeneracy 2.0 CF3(45)+CF2CF2(61)=C3F7(147) 1.891780e-01 3.530 0.000

473.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -112.50
S298 (cal/mol*K) = -39.46
G298 (kcal/mol) = -100.74

! Template reaction: R_Recombination ! Flux pairs: C3F6(227), C3F7(147); F(37), C3F7(147); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -34.1 to 0.0 kJ/mol. F(37)+C3F6(227)=C3F7(147) 2.631310e-05 4.712 0.000

474.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+3.9	+4.7	+5.3

H298 (kcal/mol) = -122.60
S298 (cal/mol*K) = -37.40
G298 (kcal/mol) = -111.45

! Template reaction: R_Recombination ! Flux pairs: C3F6(163), C3F7(147); F(37), C3F7(147); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 2.0 ! Ea raised from -43.9 to 0.0 kJ/mol. F(37)+C3F6(163)=C3F7(147) 5.262620e-05 4.712 0.000

475.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+3.9	+4.7	+5.3

H298 (kcal/mol) = -90.70
S298 (cal/mol*K) = -45.61
G298 (kcal/mol) = -77.11

! Template reaction: R_Recombination ! Flux pairs: C2F4(164), C3F7(147); CF3(45), C3F7(147); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 2.0 ! Ea raised from -10.0 to 0.0 kJ/mol. CF3(45)+C2F4(164)=C3F7(147) 5.262620e-05 4.712 0.000

476.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.5	+4.3	+4.7	+5.1

Arrhenius(A=(0.000237309,'m^3/(mol*s)'), n=2.63647, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 4.0""")

H298 (kcal/mol) = -141.71
S298 (cal/mol*K) = -37.99
G298 (kcal/mol) = -130.38

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C3F5(228), C3F7(147); F2(78), C3F7(147); ! Estimated from node YY ! Multiplied by reaction path degeneracy 4.0 F2(78)+C3F5(228)=C3F7(147) 2.373088e+02 2.636 0.000

477.

⇔

halocarbene_recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.1	+7.2	+7.3

H298 (kcal/mol) = -106.30
S298 (cal/mol*K) = -31.23
G298 (kcal/mol) = -97.00

! Template reaction: halocarbene_recombination ! Flux pairs: F(37), C3F7(147); C3F6(140), C3F7(147); ! Estimated from node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F F(37)+C3F6(140)=C3F7(147) 5.185060e+11 0.472 0.000

478.

⇔

halocarbene_recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.3	+6.6	+6.9	+7.0

H298 (kcal/mol) = -54.38
S298 (cal/mol*K) = -40.06
G298 (kcal/mol) = -42.44

! Template reaction: halocarbene_recombination ! Flux pairs: C2F5(153), C3F7(147); CF2(43), C3F7(147); ! Estimated from node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl CF2(43)+C2F5(153)=C3F7(147) 7.867230e+08 1.250 0.000 DUPLICATE

479.

⇔

intra_halogen_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-4.7	+4.1	+7.1	+8.6

Arrhenius(A=(2.01526e+12,'s^-1'), n=0.18834, Ea=(167.161,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R2F_Ext-1R!H-R_4R!H->C',), comment="""Estimated from node R2F_Ext-1R!H-R_4R!H->C Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -7.39
S298 (cal/mol*K) = -1.36
G298 (kcal/mol) = -6.99

! Template reaction: intra_halogen_migration ! Flux pairs: C3F7(147), C3F7(189); ! Estimated from node R2F_Ext-1R!H-R_4R!H->C ! Multiplied by reaction path degeneracy 2.0 C3F7(147)=C3F7(189) 2.015260e+12 0.188 39.953

480.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.9	+7.2	+7.3

H298 (kcal/mol) = -257.63
S298 (cal/mol*K) = 18.29
G298 (kcal/mol) = -263.08

! Template reaction: Disproportionation ! Flux pairs: OH(6), H2O(2); S(229), S(146); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N OH(6)+S(229)=H2O(2)+S(146) 1.088930e+09 1.298 0.000

481.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+7.3	+7.5	+7.7

H298 (kcal/mol) = -147.92
S298 (cal/mol*K) = -38.63
G298 (kcal/mol) = -136.40

! Template reaction: Disproportionation ! Flux pairs: S(230), S(146); OH(6), H2O(2); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_1R!H->O_N-4BrClFHO->Cl ! Multiplied by reaction path degeneracy 2.0 OH(6)+S(230)=H2O(2)+S(146) 7.349640e+08 1.465 0.000

482.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.2	+6.3	+6.9	+7.3

H298 (kcal/mol) = -18.11
S298 (cal/mol*K) = 3.56
G298 (kcal/mol) = -19.17

! Template reaction: H_Abstraction ! Flux pairs: OH(6), H2O(2); S(231), S(146); ! Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS- ! R_N-4BrCFNOS->S_Sp-5R!H-4BrCFNO_3BrHINO->O_Ext-1CNO-R_N-6R!H->O_Ext-1CNO-R_Ext-4BrCFNO-R_5R!H->F_N-8R!H->Cl_N-8BrFO->O_Ext-4BrCFNO-R_N-8BrF->Br OH(6)+S(231)=H2O(2)+S(146) 1.080790e+02 3.435 0.242

484.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-7.9	+0.5	+2.2	+2.6

H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(131); S(135), S(131); ! Estimated from node Root CF2(43)+S(135)=S(131) 3.504690e+59 -13.541 56.880 DUPLICATE

485.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-33.4	-14.1	-7.4	-3.9

H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(131); S(135), S(131); ! Estimated from node CC_N-2Br1sCl1sF1sHI1s->H CF2(43)+S(135)=S(131) 2.227910e-01 3.599 83.460 DUPLICATE

486.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-3.6	+2.8	+4.0	+4.0

Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(202.139,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -72.78
S298 (cal/mol*K) = -39.51
G298 (kcal/mol) = -61.01

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(137), S(131); C2F4(142), S(131); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 C2F4(142)+S(137)=S(131) 1.051407e+60 -13.541 48.312

487.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.9	+2.9	+4.0	+4.7

H298 (kcal/mol) = -73.62
S298 (cal/mol*K) = -39.78
G298 (kcal/mol) = -61.76

! Template reaction: R_Recombination ! Flux pairs: S(148), S(131); CF(50), S(131); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R CF(50)+S(148)=S(131) 2.631310e-05 4.712 2.874

489.

⇔

1,3_sigmatropic_rearrangement

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-8.8	+2.3	+6.0	+7.9

H298 (kcal/mol) = -53.70
S298 (cal/mol*K) = 13.62
G298 (kcal/mol) = -57.76

! Template reaction: 1,3_sigmatropic_rearrangement ! Flux pairs: S(233), S(131); ! Estimated from node F S(233)=S(131) 8.889520e+10 0.725 49.724

490.

⇔

1,3_sigmatropic_rearrangement

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.3	+6.4	+8.9	+10.0

H298 (kcal/mol) = -38.05
S298 (cal/mol*K) = 15.84
G298 (kcal/mol) = -42.77

! Template reaction: 1,3_sigmatropic_rearrangement ! Flux pairs: S(234), S(131); ! Estimated from node Root S(234)=S(131) 4.627090e+20 -1.976 37.958

491.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.9	+1.9	+3.1	+3.8

Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(39.2139,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -70.32
S298 (cal/mol*K) = -67.11
G298 (kcal/mol) = -50.32

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(235), S(131); F2(78), S(131); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(235)=S(131) 1.186544e+02 2.636 9.372

492.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+3.6	+4.2	+4.6

Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(7.96814,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -122.26
S298 (cal/mol*K) = -34.41
G298 (kcal/mol) = -112.01

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(236), S(131); F2(78), S(131); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(236)=S(131) 1.186544e+02 2.636 1.904

493.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-33.0	-13.7	-7.0	-3.6

Arrhenius(A=(4.45582e-07,'m^3/(mol*s)'), n=3.59921, Ea=(348.249,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CC_N-2Br1sCl1sF1sHI1s->H',), comment="""Estimated from node CC_N-2Br1sCl1sF1sHI1s->H Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -51.81
S298 (cal/mol*K) = -43.27
G298 (kcal/mol) = -38.92

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C4F10(132); C3F8(126), C4F10(132); ! Estimated from node CC_N-2Br1sCl1sF1sHI1s->H ! Multiplied by reaction path degeneracy 2.0 CF2(43)+C3F8(126)=C4F10(132) 4.455820e-01 3.599 83.234 DUPLICATE

494.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-4.8	+2.3	+3.7	+3.9

Arrhenius(A=(1.40188e+54,'m^3/(mol*s)'), n=-13.541, Ea=(214.02,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 4.0""")

H298 (kcal/mol) = -65.46
S298 (cal/mol*K) = -43.68
G298 (kcal/mol) = -52.45

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C3F6(140), C4F10(132); CF4(44), C4F10(132); ! Estimated from node Root ! Multiplied by reaction path degeneracy 4.0 CF4(44)+C3F6(140)=C4F10(132) 1.401876e+60 -13.541 51.152

495.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-3.2	+3.2	+4.3	+4.4

Arrhenius(A=(2.10281e+54,'m^3/(mol*s)'), n=-13.541, Ea=(201.008,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 6.0""")

H298 (kcal/mol) = -73.49
S298 (cal/mol*K) = -42.53
G298 (kcal/mol) = -60.81

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C2F4(142), C4F10(132); C2F6(53), C4F10(132); ! Estimated from node Root ! Multiplied by reaction path degeneracy 6.0 C2F4(142)+C2F6(53)=C4F10(132) 2.102814e+60 -13.541 48.042

496.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-24.5	-9.3	-3.9	-1.1

Arrhenius(A=(8.01492e-06,'m^3/(mol*s)'), n=3.3552, Ea=(272.649,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R',), comment="""Estimated from node CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R Multiplied by reaction path degeneracy 6.0""")

H298 (kcal/mol) = -51.81
S298 (cal/mol*K) = -43.27
G298 (kcal/mol) = -38.92

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C4F10(132); C3F8(126), C4F10(132); ! Estimated from node CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R ! Multiplied by reaction path degeneracy 6.0 CF2(43)+C3F8(126)=C4F10(132) 8.014920e+00 3.355 65.165 DUPLICATE

497.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+5.9	+6.0	+6.0

Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(1.31579,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")

H298 (kcal/mol) = -111.68
S298 (cal/mol*K) = -41.38
G298 (kcal/mol) = -99.35

! Template reaction: R_Recombination ! Flux pairs: C4F9(184), C4F10(132); F(37), C4F10(132); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+C4F9(184)=C4F10(132) 1.000000e+12 0.000 0.314

498.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+6.0	+6.0	+6.0

H298 (kcal/mol) = -120.71
S298 (cal/mol*K) = -40.82
G298 (kcal/mol) = -108.55

! Template reaction: R_Recombination ! Flux pairs: C4F9(145), C4F10(132); F(37), C4F10(132); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C ! Ea raised from -1.3 to 0.0 kJ/mol. F(37)+C4F9(145)=C4F10(132) 1.000000e+12 0.000 0.000

500.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -88.39
S298 (cal/mol*K) = -51.07
G298 (kcal/mol) = -73.17

! Template reaction: R_Recombination ! Flux pairs: C3F7(147), C4F10(132); CF3(45), C4F10(132); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -7.2 to 0.0 kJ/mol. CF3(45)+C3F7(147)=C4F10(132) 2.631310e-05 4.712 0.000

501.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.7	+3.8	+4.3	+4.7

Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(4.44356,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -135.14
S298 (cal/mol*K) = -42.37
G298 (kcal/mol) = -122.51

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C4F8(237), C4F10(132); F2(78), C4F10(132); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C4F8(237)=C4F10(132) 1.186544e+02 2.636 1.062

502.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.2	+4.0	+4.4	+4.8

H298 (kcal/mol) = -143.22
S298 (cal/mol*K) = -43.79
G298 (kcal/mol) = -130.17

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C4F8(178), C4F10(132); F2(78), C4F10(132); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C4F8(178)=C4F10(132) 1.186544e+02 2.636 0.000

504.

⇔

Birad_R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.0	+7.1	+7.2

Arrhenius(A=(1667.73,'m^3/(mol*s)'), n=1.126, Ea=(-8.29601,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Y_rad;O_birad] for rate rule [S_rad/NonDe;O_birad] Euclidian distance = 3.0 family: Birad_R_Recombination""")

H298 (kcal/mol) = -90.55
S298 (cal/mol*K) = -35.23
G298 (kcal/mol) = -80.05

! Template reaction: Birad_R_Recombination ! Flux pairs: HO2S(239), HO3S(156); O(5), HO3S(156); ! Estimated using template [Y_rad;O_birad] for rate rule [S_rad/NonDe;O_birad] ! Euclidian distance = 3.0 ! family: Birad_R_Recombination O(5)+HO2S(239)=HO3S(156) 1.667731e+09 1.126 -1.983

505.

⇔

Intra_R_Add_Endocyclic

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-37.2	-12.3	-4.0	+0.2

Arrhenius(A=(5.62593e+11,'s^-1'), n=0.245575, Ea=(475.005,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Rn;multiplebond_intra;radadd_intra_O] + [R3;multiplebond_intra;radadd_intra] for rate rule [R3;multiplebond_intra;radadd_intra_O] Euclidian distance = 1.0 family: Intra_R_Add_Endocyclic""")

H298 (kcal/mol) = 113.53
S298 (cal/mol*K) = 8.65
G298 (kcal/mol) = 110.95

! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: HO3S(156), HO3S(240); ! Estimated using average of templates [Rn;multiplebond_intra;radadd_intra_O] + [R3;multiplebond_intra;radadd_intra] for rate rule ! [R3;multiplebond_intra;radadd_intra_O] ! Euclidian distance = 1.0 ! family: Intra_R_Add_Endocyclic HO3S(156)=HO3S(240) 5.625932e+11 0.246 113.529

507.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.0	+7.0	+6.9

Arrhenius(A=(7.75903e+07,'m^3/(mol*s)'), n=-0.290943, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-2.583252385011253, var=5.759706844490362, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O""")

H298 (kcal/mol) = -68.52
S298 (cal/mol*K) = -37.09
G298 (kcal/mol) = -57.47

! Template reaction: R_Recombination ! Flux pairs: OH(6), HO3S(156); O2S(242), HO3S(156); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O O2S(242)+OH(6)=HO3S(156) 7.759030e+13 -0.291 0.000

509.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.5	+6.2	+6.9	+7.3

Arrhenius(A=(355.5,'m^3/(mol*s)'), n=1.63, Ea=(23.5183,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_N-2R!H->N_N-1R!H->N_N-2COS->O_N-2CS-inRing_1COS->O_N-2CS->C',), comment="""Estimated from node Root_3R->H_N-2R!H->N_N-1R!H->N_N-2COS->O_N-2CS-inRing_1COS->O_N-2CS->C Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -46.19
S298 (cal/mol*K) = -18.03
G298 (kcal/mol) = -40.81

! Template reaction: R_Addition_MultipleBond ! Flux pairs: O3S(244), HO3S(156); H(3), HO3S(156); ! Estimated from node Root_3R->H_N-2R!H->N_N-1R!H->N_N-2COS->O_N-2CS-inRing_1COS->O_N-2CS->C ! Multiplied by reaction path degeneracy 3.0 O3S(244)+H(3)=HO3S(156) 3.555000e+08 1.630 5.621

510.

⇔

intra_H_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-3.2	+4.5	+7.3	+8.8

Arrhenius(A=(10733.1,'s^-1'), n=2.49, Ea=(133.888,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2H_S;Y_rad_out;O_H_out] for rate rule [R2H_S;S_rad_out;O_H_out] Euclidian distance = 1.0 family: intra_H_migration""")

H298 (kcal/mol) = -1.34
S298 (cal/mol*K) = 1.45
G298 (kcal/mol) = -1.77

! Template reaction: intra_H_migration ! Flux pairs: HO3S(156), HO3S(245); ! Estimated using template [R2H_S;Y_rad_out;O_H_out] for rate rule [R2H_S;S_rad_out;O_H_out] ! Euclidian distance = 1.0 ! family: intra_H_migration HO3S(156)=HO3S(245) 1.073313e+04 2.490 32.000

512.

⇔

Birad_recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+10.5	+10.9	+11.0	+11.0

Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_SSS;C_rad_out_single;Cpri_rad_out_single] for rate rule [R4_SSS;C_rad_out_noH;Cpri_rad_out_noH] Euclidian distance = 1.4142135623730951 family: Birad_recombination""")

H298 (kcal/mol) = -67.82
S298 (cal/mol*K) = -18.34
G298 (kcal/mol) = -62.35

! Template reaction: Birad_recombination ! Flux pairs: C4F8(157), C4F8(246); ! Estimated using template [R4_SSS;C_rad_out_single;Cpri_rad_out_single] for rate rule [R4_SSS;C_rad_out_noH;Cpri_rad_out_noH] ! Euclidian distance = 1.4142135623730951 ! family: Birad_recombination C4F8(157)=C4F8(246) 1.620000e+12 -0.305 1.980

513.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+4.8	+5.6	+6.0

Arrhenius(A=(1.575e+07,'m^3/(mol*s)'), n=3.11585e-09, Ea=(46.388,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F',), comment="""Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F""")

H298 (kcal/mol) = -59.74
S298 (cal/mol*K) = -30.50
G298 (kcal/mol) = -50.65

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4F7(183), C4F8(157); F(37), C4F8(157); ! Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F F(37)+C4F7(183)=C4F8(157) 1.575000e+13 0.000 11.087

514.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.3	+4.3	+4.9	+5.4

Arrhenius(A=(1.61741e-05,'m^3/(mol*s)'), n=3.0961, Ea=(2.98668,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.25403387200380967, var=0.12219132316784118, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_N-Sp-5R!H=4R!H',), comment="""Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_N-Sp-5R!H=4R!H Multiplied by reaction path degeneracy 4.0""")

H298 (kcal/mol) = -37.77
S298 (cal/mol*K) = -38.02
G298 (kcal/mol) = -26.44

! Template reaction: R_Addition_MultipleBond ! Flux pairs: CF2CF2(61), C4F8(157); C2F4(164), C4F8(157); ! Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_N-Sp-5R!H=4R!H ! Multiplied by reaction path degeneracy 4.0 CF2CF2(61)+C2F4(164)=C4F8(157) 1.617412e+01 3.096 0.714

515.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+3.9	+4.7	+5.3

H298 (kcal/mol) = -84.90
S298 (cal/mol*K) = -48.48
G298 (kcal/mol) = -70.45

! Template reaction: R_Recombination ! Flux pairs: C2F4(164), C4F8(157); C2F4(164), C4F8(157); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 2.0 ! Ea raised from -2.8 to 0.0 kJ/mol. C2F4(164)+C2F4(164)=C4F8(157) 5.262620e-05 4.712 0.000

516.

⇔

Birad_R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.8	+7.8	+7.9	+7.9

Arrhenius(A=(4.0899e+06,'m^3/(mol*s)'), n=0.382229, Ea=(-1.73823,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_ter_rad;Birad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Birad_R_Recombination""")

H298 (kcal/mol) = -109.20
S298 (cal/mol*K) = -41.07
G298 (kcal/mol) = -96.96

! Template reaction: Birad_R_Recombination ! Flux pairs: C3F6(163), C4F8(157); CF2(168), C4F8(157); ! Estimated using template [Y_rad;Birad] for rate rule [C_ter_rad;Birad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Birad_R_Recombination CF2(168)+C3F6(163)=C4F8(157) 4.089896e+12 0.382 -0.415

517.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.3	+3.5	+4.2	+4.6

Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(8.40976,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -120.93
S298 (cal/mol*K) = -38.75
G298 (kcal/mol) = -109.38

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C4F6(247), C4F8(157); F2(78), C4F8(157); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C4F6(247)=C4F8(157) 1.186544e+02 2.636 2.010

518.

⇔

halocarbene_recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.6	+6.9	+7.2	+7.3

Arrhenius(A=(1573.45,'m^3/(mol*s)'), n=1.25031, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl',), comment="""Estimated from node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -52.45
S298 (cal/mol*K) = -41.07
G298 (kcal/mol) = -40.21

! Template reaction: halocarbene_recombination ! Flux pairs: C3F6(163), C4F8(157); CF2(43), C4F8(157); ! Estimated from node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl ! Multiplied by reaction path degeneracy 2.0 CF2(43)+C3F6(163)=C4F8(157) 1.573446e+09 1.250 0.000

519.

⇔

intra_halogen_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-4.2	+4.5	+7.4	+8.9

Arrhenius(A=(4.03052e+12,'s^-1'), n=0.18834, Ea=(165.815,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R2F_Ext-1R!H-R_4R!H->C',), comment="""Estimated from node R2F_Ext-1R!H-R_4R!H->C Multiplied by reaction path degeneracy 4.0""")

H298 (kcal/mol) = -8.07
S298 (cal/mol*K) = -0.09
G298 (kcal/mol) = -8.05

! Template reaction: intra_halogen_migration ! Flux pairs: C4F8(157), C4F8(179); ! Estimated from node R2F_Ext-1R!H-R_4R!H->C ! Multiplied by reaction path degeneracy 4.0 C4F8(157)=C4F8(179) 4.030520e+12 0.188 39.631

520.

⇔

intra_halogen_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-12.1	+0.1	+4.5	+6.8

Arrhenius(A=(0.0372321,'s^-1'), n=4.16824, Ea=(210.224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R3F',), comment="""Estimated from node R3F Multiplied by reaction path degeneracy 4.0""")

H298 (kcal/mol) = -8.51
S298 (cal/mol*K) = 4.04
G298 (kcal/mol) = -9.72

! Template reaction: intra_halogen_migration ! Flux pairs: C4F8(157), C4F8(180); ! Estimated from node R3F ! Multiplied by reaction path degeneracy 4.0 C4F8(157)=C4F8(180) 3.723212e-02 4.168 50.245

521.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.9	+7.2	+7.3

H298 (kcal/mol) = -130.89
S298 (cal/mol*K) = -7.40
G298 (kcal/mol) = -128.68

! Template reaction: Disproportionation ! Flux pairs: OH(6), H2O(2); H2O3S(248), HO3S(156); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N OH(6)+H2O3S(248)=HO3S(156)+H2O(2) 1.088930e+09 1.298 0.000

522.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+7.3	+7.5	+7.7

H298 (kcal/mol) = -114.36
S298 (cal/mol*K) = -17.59
G298 (kcal/mol) = -109.11

! Template reaction: Disproportionation ! Flux pairs: H2O3S(249), HO3S(156); OH(6), H2O(2); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_1R!H->O_N-4BrClFHO->Cl ! Multiplied by reaction path degeneracy 2.0 OH(6)+H2O3S(249)=HO3S(156)+H2O(2) 7.349640e+08 1.465 0.000

523.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.1	+3.9	+4.4	+4.7

Arrhenius(A=(8.6143e-05,'m^3/(mol*s)'), n=2.66815, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.11872740220046678, var=1.7676409255930723, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS-R_4BrCFNOS->S_Ext-4S-R_3BrHINO->O',), comment="""Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS-R_4BrCFNOS->S_Ext-4S-R_3BrHINO->O Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -29.18
S298 (cal/mol*K) = 2.28
G298 (kcal/mol) = -29.86

! Template reaction: H_Abstraction ! Flux pairs: OH(6), H2O(2); H2O3S(250), HO3S(156); ! Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS- ! R_4BrCFNOS->S_Ext-4S-R_3BrHINO->O ! Multiplied by reaction path degeneracy 2.0 OH(6)+H2O3S(250)=HO3S(156)+H2O(2) 8.614300e+01 2.668 0.000

524.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.6	+7.1	+7.3	+7.4

Arrhenius(A=(21643.9,'m^3/(mol*s)'), n=0.967212, Ea=(3.18323,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.15988143125151005, var=32.175966146342596, Tref=1000.0, N=11, data_mean=0.0, correlation='Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_1R->S_N-3BrHINOS->S',), comment="""Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_1R->S_N-3BrHINOS->S""")

H298 (kcal/mol) = -37.64
S298 (cal/mol*K) = 2.34
G298 (kcal/mol) = -38.34

! Template reaction: H_Abstraction ! Flux pairs: OH(6), H2O(2); H2O3S(251), HO3S(156); ! Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_1R->S_N-3BrHINOS->S OH(6)+H2O3S(251)=HO3S(156)+H2O(2) 2.164390e+10 0.967 0.761

526.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-34.8	-14.8	-7.8	-4.2

Arrhenius(A=(2.22791e-07,'m^3/(mol*s)'), n=3.59921, Ea=(362.343,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CC_N-2Br1sCl1sF1sHI1s->H',), comment="""Estimated from node CC_N-2Br1sCl1sF1sHI1s->H""")

H298 (kcal/mol) = -44.73
S298 (cal/mol*K) = -40.30
G298 (kcal/mol) = -32.72

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C5F10(207); C4F8(157), C5F10(207); ! Estimated from node CC_N-2Br1sCl1sF1sHI1s->H CF2(43)+C4F8(157)=C5F10(207) 2.227910e-01 3.599 86.602 DUPLICATE

528.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.6	+4.4	+5.3	+5.8

H298 (kcal/mol) = -52.79
S298 (cal/mol*K) = -29.81
G298 (kcal/mol) = -43.91

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C5F9(254), C5F10(207); F(37), C5F10(207); ! Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F F(37)+C5F9(254)=C5F10(207) 1.575000e+13 0.000 12.911

529.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.8	+3.3	+4.0	+4.5

Arrhenius(A=(1.20078e-06,'m^3/(mol*s)'), n=3.22539, Ea=(9.34339,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.6344808260200242, var=1.3100047285217136, Tref=1000.0, N=132, data_mean=0.0, correlation='Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_Ext-3R-R_Ext-1R!H-R_N-8R!H-inRing_Ext-1R!H-R',), comment="""Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_Ext-3R-R_Ext-1R!H-R_N-8R!H-inRing_Ext-1R!H-R Multiplied by reaction path degeneracy 4.0""")

H298 (kcal/mol) = -28.98
S298 (cal/mol*K) = -37.93
G298 (kcal/mol) = -17.68

! Template reaction: R_Addition_MultipleBond ! Flux pairs: CF2CF2(61), C5F10(207); C3F6(163), C5F10(207); ! Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_Ext-3R-R_Ext-1R!H-R_N-8R!H-inRing_Ext-1R!H-R ! Multiplied by reaction path degeneracy 4.0 CF2CF2(61)+C3F6(163)=C5F10(207) 1.200784e+00 3.225 2.233

530.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.8	+3.7	+4.7	+5.4

Arrhenius(A=(1.05252e-10,'m^3/(mol*s)'), n=4.71246, Ea=(8.64567,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Multiplied by reaction path degeneracy 4.0""")

H298 (kcal/mol) = -76.11
S298 (cal/mol*K) = -48.39
G298 (kcal/mol) = -61.69

! Template reaction: R_Recombination ! Flux pairs: C3F6(163), C5F10(207); C2F4(164), C5F10(207); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 4.0 C2F4(164)+C3F6(163)=C5F10(207) 1.052524e-04 4.712 2.066

531.

⇔

Birad_R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.8	+7.8	+7.9	+7.9

H298 (kcal/mol) = -101.48
S298 (cal/mol*K) = -40.30
G298 (kcal/mol) = -89.47

! Template reaction: Birad_R_Recombination ! Flux pairs: C4F8(157), C5F10(207); CF2(168), C5F10(207); ! Estimated using template [Y_rad;Birad] for rate rule [C_ter_rad;Birad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Birad_R_Recombination CF2(168)+C4F8(157)=C5F10(207) 4.089896e+12 0.382 -0.415

532.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+3.4	+4.0	+4.5

H298 (kcal/mol) = -111.29
S298 (cal/mol*K) = -36.05
G298 (kcal/mol) = -100.54

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C5F8(255), C5F10(207); F2(78), C5F10(207); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C5F8(255)=C5F10(207) 1.186544e+02 2.636 2.891

533.

⇔

halocarbene_recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.3	+6.8	+7.1	+7.2

Arrhenius(A=(1573.45,'m^3/(mol*s)'), n=1.25031, Ea=(2.86797,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl',), comment="""Estimated from node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -44.73
S298 (cal/mol*K) = -40.30
G298 (kcal/mol) = -32.72

! Template reaction: halocarbene_recombination ! Flux pairs: C4F8(157), C5F10(207); CF2(43), C5F10(207); ! Estimated from node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl ! Multiplied by reaction path degeneracy 2.0 CF2(43)+C4F8(157)=C5F10(207) 1.573446e+09 1.250 0.685 DUPLICATE

534.

⇔

intra_halogen_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-8.9	+1.7	+5.6	+7.7

Arrhenius(A=(0.0372321,'s^-1'), n=4.16824, Ea=(178.937,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R3F',), comment="""Estimated from node R3F Multiplied by reaction path degeneracy 4.0""")

H298 (kcal/mol) = -24.91
S298 (cal/mol*K) = 1.36
G298 (kcal/mol) = -25.31

! Template reaction: intra_halogen_migration ! Flux pairs: C5F10(207), C5F10(256); ! Estimated from node R3F ! Multiplied by reaction path degeneracy 4.0 C5F10(207)=C5F10(256) 3.723212e-02 4.168 42.767

535.

⇔

intra_halogen_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-2.6	+5.3	+8.0	+9.3

Arrhenius(A=(4.03052e+12,'s^-1'), n=0.18834, Ea=(150.057,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R2F_Ext-1R!H-R_4R!H->C',), comment="""Estimated from node R2F_Ext-1R!H-R_4R!H->C Multiplied by reaction path degeneracy 4.0""")

H298 (kcal/mol) = -16.28
S298 (cal/mol*K) = 1.09
G298 (kcal/mol) = -16.61

! Template reaction: intra_halogen_migration ! Flux pairs: C5F10(207), C5F10(257); ! Estimated from node R2F_Ext-1R!H-R_4R!H->C ! Multiplied by reaction path degeneracy 4.0 C5F10(207)=C5F10(257) 4.030520e+12 0.188 35.865

536.

⇔

intra_halogen_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-11.2	+0.8	+5.1	+7.5

Arrhenius(A=(0.0145326,'s^-1'), n=4.43046, Ea=(203.882,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R4F_Ext-3R!H-R',), comment="""Estimated from node R4F_Ext-3R!H-R Multiplied by reaction path degeneracy 4.0""")

H298 (kcal/mol) = -19.29
S298 (cal/mol*K) = 2.15
G298 (kcal/mol) = -19.93

! Template reaction: intra_halogen_migration ! Flux pairs: C5F10(207), C5F10(258); ! Estimated from node R4F_Ext-3R!H-R ! Multiplied by reaction path degeneracy 4.0 C5F10(207)=C5F10(258) 1.453264e-02 4.430 48.729

538.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-32.9	-13.6	-6.9	-3.4

H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(141); S(128), S(141); ! Estimated from node CC_N-2Br1sCl1sF1sHI1s->H ! Multiplied by reaction path degeneracy 3.0 CF2(43)+S(128)=S(141) 6.683730e-01 3.599 83.460 DUPLICATE

539.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.7	+6.5	+6.4	+5.9

Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(131.736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -121.62
S298 (cal/mol*K) = -14.63
G298 (kcal/mol) = -117.27

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C4F8(127), S(141); S(260), S(141); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 S(260)+C4F8(127)=S(141) 1.051407e+60 -13.541 31.486

540.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-5.4	+2.1	+3.6	+3.8

Arrhenius(A=(2.10281e+54,'m^3/(mol*s)'), n=-13.541, Ea=(221.794,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 6.0""")

H298 (kcal/mol) = -60.79
S298 (cal/mol*K) = -39.28
G298 (kcal/mol) = -49.09

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(137), S(141); C3F8(126), S(141); ! Estimated from node Root ! Multiplied by reaction path degeneracy 6.0 S(137)+C3F8(126)=S(141) 2.102814e+60 -13.541 53.010

541.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-5.4	+2.1	+3.6	+3.8

Arrhenius(A=(2.10281e+54,'m^3/(mol*s)'), n=-13.541, Ea=(221.409,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 6.0""")

H298 (kcal/mol) = -61.02
S298 (cal/mol*K) = -39.10
G298 (kcal/mol) = -49.37

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(135), S(141); C2F6(53), S(141); ! Estimated from node Root ! Multiplied by reaction path degeneracy 6.0 C2F6(53)+S(135)=S(141) 2.102814e+60 -13.541 52.918

543.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-7.9	+0.5	+2.2	+2.6

H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(141); S(128), S(141); ! Estimated from node Root CF2(43)+S(128)=S(141) 3.504690e+59 -13.541 56.880 DUPLICATE

544.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-12.1	-1.6	+0.8	+1.6

Arrhenius(A=(3.50469e+53,'m^3/(mol*s)'), n=-13.541, Ea=(278.551,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root""")

H298 (kcal/mol) = -29.03
S298 (cal/mol*K) = -60.77
G298 (kcal/mol) = -10.92

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C5F10(129), S(141); FHO3S(261), S(141); ! Estimated from node Root FHO3S(261)+C5F10(129)=S(141) 3.504690e+59 -13.541 66.575

545.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-5.4	+2.0	+3.5	+3.7

Arrhenius(A=(1.40188e+54,'m^3/(mol*s)'), n=-13.541, Ea=(220.179,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 4.0""")

H298 (kcal/mol) = -61.76
S298 (cal/mol*K) = -39.37
G298 (kcal/mol) = -50.03

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(131), S(141); CF4(44), S(141); ! Estimated from node Root ! Multiplied by reaction path degeneracy 4.0 CF4(44)+S(131)=S(141) 1.401876e+60 -13.541 52.624

546.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-3.8	+2.8	+3.9	+4.0

H298 (kcal/mol) = -71.88
S298 (cal/mol*K) = -39.79
G298 (kcal/mol) = -60.02

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C2F4(142), S(141); S(130), S(141); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 C2F4(142)+S(130)=S(141) 1.051407e+60 -13.541 48.658

547.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-24.9	-9.6	-4.3	-1.5

Arrhenius(A=(4.00746e-06,'m^3/(mol*s)'), n=3.3552, Ea=(273.496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R',), comment="""Estimated from node CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(141); S(128), S(141); ! Estimated from node CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R ! Multiplied by reaction path degeneracy 3.0 CF2(43)+S(128)=S(141) 4.007460e+00 3.355 65.367 DUPLICATE

548.

⇔

Intra_Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+10.7	+12.0	+12.5	+12.8

Arrhenius(A=(5.847e+11,'s^-1'), n=0.486, Ea=(22.8614,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Intra_Disproportionation""")

H298 (kcal/mol) = -245.07
S298 (cal/mol*K) = 18.23
G298 (kcal/mol) = -250.51

! Template reaction: Intra_Disproportionation ! Flux pairs: S(262), S(141); ! Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Intra_Disproportionation S(262)=S(141) 5.847000e+11 0.486 5.464

549.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.2	+7.2	+7.2	+7.2

Arrhenius(A=(1.57e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_N-2R->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_N-2R->C""")

H298 (kcal/mol) = -83.60
S298 (cal/mol*K) = -46.77
G298 (kcal/mol) = -69.66

! Template reaction: R_Recombination ! Flux pairs: OH(6), S(141); S(263), S(141); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_N-2R->C OH(6)+S(263)=S(141) 1.570000e+13 0.000 0.000

551.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+4.2	+4.8	+5.1

Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(34.5054,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")

H298 (kcal/mol) = -60.07
S298 (cal/mol*K) = -41.32
G298 (kcal/mol) = -47.76

! Template reaction: R_Recombination ! Flux pairs: S(224), S(141); F(37), S(141); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(224)=S(141) 1.000000e+12 0.000 8.247

552.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.6	+5.8	+5.9	+5.9

Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(4.28687,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")

H298 (kcal/mol) = -103.70
S298 (cal/mol*K) = -37.90
G298 (kcal/mol) = -92.40

! Template reaction: R_Recombination ! Flux pairs: S(222), S(141); F(37), S(141); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(222)=S(141) 1.000000e+12 0.000 1.025

553.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.3	+5.7	+5.8	+5.8

Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(6.67367,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")

H298 (kcal/mol) = -98.33
S298 (cal/mol*K) = -38.48
G298 (kcal/mol) = -86.86

! Template reaction: R_Recombination ! Flux pairs: S(223), S(141); F(37), S(141); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(223)=S(141) 1.000000e+12 0.000 1.595

554.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.7	+5.8	+5.9	+5.9

Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(2.99196,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")

H298 (kcal/mol) = -106.96
S298 (cal/mol*K) = -38.21
G298 (kcal/mol) = -95.57

! Template reaction: R_Recombination ! Flux pairs: S(225), S(141); F(37), S(141); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(225)=S(141) 1.000000e+12 0.000 0.715

555.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+6.0	+6.0	+6.0

H298 (kcal/mol) = -123.24
S298 (cal/mol*K) = -38.50
G298 (kcal/mol) = -111.77

! Template reaction: R_Recombination ! Flux pairs: S(146), S(141); F(37), S(141); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(146)=S(141) 1.000000e+12 0.000 0.000

556.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.8	+7.9	+7.9	+8.0

H298 (kcal/mol) = -79.78
S298 (cal/mol*K) = -30.08
G298 (kcal/mol) = -70.82

! Template reaction: R_Recombination ! Flux pairs: H(3), S(141); S(264), S(141); ! Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl ! Multiplied by reaction path degeneracy 3.0 H(3)+S(264)=S(141) 6.217290e+12 0.360 0.000

557.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.8	+3.4	+4.3	+4.9

Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(3.59547,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R""")

H298 (kcal/mol) = -79.92
S298 (cal/mol*K) = -48.17
G298 (kcal/mol) = -65.56

! Template reaction: R_Recombination ! Flux pairs: S(150), S(141); C3F7(147), S(141); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R S(150)+C3F7(147)=S(141) 2.631310e-05 4.712 0.859

558.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+3.4	+4.3	+4.9

Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(2.0655,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R""")

H298 (kcal/mol) = -81.09
S298 (cal/mol*K) = -25.69
G298 (kcal/mol) = -73.44

! Template reaction: R_Recombination ! Flux pairs: S(162), S(141); C4F9(145), S(141); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R S(162)+C4F9(145)=S(141) 2.631310e-05 4.712 0.494

559.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -83.10
S298 (cal/mol*K) = -47.94
G298 (kcal/mol) = -68.82

! Template reaction: R_Recombination ! Flux pairs: S(148), S(141); C2F5(153), S(141); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -0.5 to 0.0 kJ/mol. C2F5(153)+S(148)=S(141) 2.631310e-05 4.712 0.000

560.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -89.16
S298 (cal/mol*K) = -46.39
G298 (kcal/mol) = -75.34

! Template reaction: R_Recombination ! Flux pairs: S(144), S(141); CF3(45), S(141); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -8.1 to 0.0 kJ/mol. CF3(45)+S(144)=S(141) 2.631310e-05 4.712 0.000

561.

⇔

1,3_sigmatropic_rearrangement

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-8.8	+2.3	+6.0	+7.9

H298 (kcal/mol) = -53.70
S298 (cal/mol*K) = 13.62
G298 (kcal/mol) = -57.76

! Template reaction: 1,3_sigmatropic_rearrangement ! Flux pairs: S(265), S(141); ! Estimated from node F S(265)=S(141) 8.889520e+10 0.725 49.724

562.

⇔

1,3_sigmatropic_rearrangement

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.3	+6.4	+8.9	+10.0

H298 (kcal/mol) = -38.05
S298 (cal/mol*K) = 15.84
G298 (kcal/mol) = -42.77

! Template reaction: 1,3_sigmatropic_rearrangement ! Flux pairs: S(266), S(141); ! Estimated from node Root S(266)=S(141) 4.627090e+20 -1.976 37.958

563.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.3	+3.5	+4.1	+4.6

Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(8.67394,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -120.16
S298 (cal/mol*K) = -38.30
G298 (kcal/mol) = -108.74

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(267), S(141); F2(78), S(141); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(267)=S(141) 1.186544e+02 2.636 2.073

564.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.0	+1.9	+3.1	+3.7

H298 (kcal/mol) = -69.42
S298 (cal/mol*K) = -67.39
G298 (kcal/mol) = -49.34

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(268), S(141); F2(78), S(141); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(268)=S(141) 1.186544e+02 2.636 9.573

565.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+3.6	+4.2	+4.6

Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(7.6525,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -123.24
S298 (cal/mol*K) = -38.54
G298 (kcal/mol) = -111.76

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(269), S(141); F2(78), S(141); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(269)=S(141) 1.186544e+02 2.636 1.829

566.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.2	+4.0	+4.4	+4.8

H298 (kcal/mol) = -138.23
S298 (cal/mol*K) = -39.53
G298 (kcal/mol) = -126.45

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(191), S(141); F2(78), S(141); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(191)=S(141) 1.186544e+02 2.636 0.000

567.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-23.3	-8.8	-3.7	-1.1

Arrhenius(A=(4.00746e-06,'m^3/(mol*s)'), n=3.3552, Ea=(258.211,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R',), comment="""Estimated from node CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -60.09
S298 (cal/mol*K) = -39.18
G298 (kcal/mol) = -48.41

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C3F6(140); C2F4(142), C3F6(140); ! Estimated from node CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R ! Multiplied by reaction path degeneracy 3.0 CF2(43)+C2F4(142)=C3F6(140) 4.007460e+00 3.355 61.714

568.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.7	+2.8	+3.9	+4.6

Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(13.9947,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R""")

H298 (kcal/mol) = -72.18
S298 (cal/mol*K) = -40.13
G298 (kcal/mol) = -60.22

! Template reaction: R_Recombination ! Flux pairs: CF(50), C3F6(140); C2F5(153), C3F6(140); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R CF(50)+C2F5(153)=C3F6(140) 2.631310e-05 4.712 3.345

570.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.2	+4.0	+4.4	+4.8

H298 (kcal/mol) = -141.66
S298 (cal/mol*K) = -36.13
G298 (kcal/mol) = -130.90

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C3F4(270), C3F6(140); F2(78), C3F6(140); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C3F4(270)=C3F6(140) 1.186544e+02 2.636 0.000

571.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.9	+7.2	+7.3

H298 (kcal/mol) = -257.63
S298 (cal/mol*K) = 18.29
G298 (kcal/mol) = -263.08

! Template reaction: Disproportionation ! Flux pairs: OH(6), H2O(2); S(271), S(141); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N OH(6)+S(271)=H2O(2)+S(141) 1.088930e+09 1.298 0.000

572.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+7.3	+7.5	+7.7

H298 (kcal/mol) = -147.92
S298 (cal/mol*K) = -38.63
G298 (kcal/mol) = -136.40

! Template reaction: Disproportionation ! Flux pairs: S(272), S(141); OH(6), H2O(2); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_1R!H->O_N-4BrClFHO->Cl ! Multiplied by reaction path degeneracy 2.0 OH(6)+S(272)=H2O(2)+S(141) 7.349640e+08 1.465 0.000

574.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-34.5	-14.5	-7.5	-3.9

Arrhenius(A=(4.45582e-07,'m^3/(mol*s)'), n=3.59921, Ea=(362.34,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CC_N-2Br1sCl1sF1sHI1s->H',), comment="""Estimated from node CC_N-2Br1sCl1sF1sHI1s->H Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -44.73
S298 (cal/mol*K) = -38.66
G298 (kcal/mol) = -33.21

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C5F11(149); C4F9(145), C5F11(149); ! Estimated from node CC_N-2Br1sCl1sF1sHI1s->H ! Multiplied by reaction path degeneracy 2.0 CF2(43)+C4F9(145)=C5F11(149) 4.455820e-01 3.599 86.601 DUPLICATE

576.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-4.6	+2.4	+3.7	+3.8

Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(211.447,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -67.03
S298 (cal/mol*K) = -40.73
G298 (kcal/mol) = -54.89

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C2F4(142), C5F11(149); C3F7(147), C5F11(149); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 C2F4(142)+C3F7(147)=C5F11(149) 1.051407e+60 -13.541 50.537

577.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-26.2	-10.2	-4.7	-1.8

Arrhenius(A=(4.00746e-06,'m^3/(mol*s)'), n=3.3552, Ea=(285.339,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R',), comment="""Estimated from node CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -44.73
S298 (cal/mol*K) = -38.66
G298 (kcal/mol) = -33.21

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C5F11(149); C4F9(145), C5F11(149); ! Estimated from node CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R ! Multiplied by reaction path degeneracy 3.0 CF2(43)+C4F9(145)=C5F11(149) 4.007460e+00 3.355 68.198 DUPLICATE

578.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.6	+4.4	+5.3	+5.8

H298 (kcal/mol) = -52.79
S298 (cal/mol*K) = -28.43
G298 (kcal/mol) = -44.32

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C5F10(274), C5F11(149); F(37), C5F11(149); ! Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F F(37)+C5F10(274)=C5F11(149) 1.575000e+13 0.000 12.911

580.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -106.96
S298 (cal/mol*K) = -38.21
G298 (kcal/mol) = -95.57

! Template reaction: R_Recombination ! Flux pairs: C5F10(257), C5F11(149); F(37), C5F11(149); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -28.4 to 0.0 kJ/mol. F(37)+C5F10(257)=C5F11(149) 2.631310e-05 4.712 0.000

581.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -98.33
S298 (cal/mol*K) = -38.48
G298 (kcal/mol) = -86.86

! Template reaction: R_Recombination ! Flux pairs: C5F10(256), C5F11(149); F(37), C5F11(149); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -18.9 to 0.0 kJ/mol. F(37)+C5F10(256)=C5F11(149) 2.631310e-05 4.712 0.000

582.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -103.94
S298 (cal/mol*K) = -39.27
G298 (kcal/mol) = -92.24

! Template reaction: R_Recombination ! Flux pairs: C5F10(258), C5F11(149); F(37), C5F11(149); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -25.2 to 0.0 kJ/mol. F(37)+C5F10(258)=C5F11(149) 2.631310e-05 4.712 0.000

583.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+3.9	+4.7	+5.3

H298 (kcal/mol) = -123.24
S298 (cal/mol*K) = -37.12
G298 (kcal/mol) = -112.18

! Template reaction: R_Recombination ! Flux pairs: C5F10(207), C5F11(149); F(37), C5F11(149); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 2.0 ! Ea raised from -44.5 to 0.0 kJ/mol. F(37)+C5F10(207)=C5F11(149) 5.262620e-05 4.712 0.000

584.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.7	+3.5	+4.5	+5.1

Arrhenius(A=(5.26262e-11,'m^3/(mol*s)'), n=4.71246, Ea=(6.63433,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -77.61
S298 (cal/mol*K) = -47.78
G298 (kcal/mol) = -63.38

! Template reaction: R_Recombination ! Flux pairs: C3F6(163), C5F11(149); C2F5(153), C5F11(149); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 2.0 C2F5(153)+C3F6(163)=C5F11(149) 5.262620e-05 4.712 1.586

585.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.6	+3.5	+4.4	+5.1

Arrhenius(A=(5.26262e-11,'m^3/(mol*s)'), n=4.71246, Ea=(7.78499,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -76.75
S298 (cal/mol*K) = -48.11
G298 (kcal/mol) = -62.41

! Template reaction: R_Recombination ! Flux pairs: C2F4(164), C5F11(149); C3F7(147), C5F11(149); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 2.0 C2F4(164)+C3F7(147)=C5F11(149) 5.262620e-05 4.712 1.861

586.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+3.8	+4.7	+5.3

Arrhenius(A=(5.26262e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0.17869,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -82.56
S298 (cal/mol*K) = -45.23
G298 (kcal/mol) = -69.08

! Template reaction: R_Recombination ! Flux pairs: C4F8(157), C5F11(149); CF3(45), C5F11(149); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 2.0 CF3(45)+C4F8(157)=C5F11(149) 5.262620e-05 4.712 0.043

587.

⇔

Birad_R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

H298 (kcal/mol) = -103.54
S298 (cal/mol*K) = -29.40
G298 (kcal/mol) = -94.78

! Template reaction: Birad_R_Recombination ! Flux pairs: F(37), C5F11(149); C5F10(275), C5F11(149); ! Estimated using template [H/Val7_rad;Birad] for rate rule [Val7_rad;Birad] ! Euclidian distance = 1.0 ! family: Birad_R_Recombination F(37)+C5F10(275)=C5F11(149) 1.000000e+13 0.000 0.000

588.

⇔

Birad_R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.6	+7.6

H298 (kcal/mol) = -101.48
S298 (cal/mol*K) = -38.66
G298 (kcal/mol) = -89.96

! Template reaction: Birad_R_Recombination ! Flux pairs: C4F9(145), C5F11(149); CF2(168), C5F11(149); ! Estimated using template [Y_rad;Birad] for rate rule [C_ter_rad;Birad] ! Euclidian distance = 2.0 ! family: Birad_R_Recombination CF2(168)+C4F9(145)=C5F11(149) 2.044948e+12 0.382 -0.415

589.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+3.6	+4.2	+4.6

Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(7.57425,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -123.49
S298 (cal/mol*K) = -38.65
G298 (kcal/mol) = -111.97

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C5F9(276), C5F11(149); F2(78), C5F11(149); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C5F9(276)=C5F11(149) 1.186544e+02 2.636 1.810

590.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+3.3	+4.0	+4.5

Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(12.2537,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -110.92
S298 (cal/mol*K) = -35.25
G298 (kcal/mol) = -100.42

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C5F9(277), C5F11(149); F2(78), C5F11(149); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C5F9(277)=C5F11(149) 1.186544e+02 2.636 2.929

591.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.2	+4.0	+4.4	+4.8

H298 (kcal/mol) = -138.23
S298 (cal/mol*K) = -39.53
G298 (kcal/mol) = -126.45

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C5F9(254), C5F11(149); F2(78), C5F11(149); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C5F9(254)=C5F11(149) 1.186544e+02 2.636 0.000

592.

⇔

halocarbene_recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.1	+7.2	+7.3

H298 (kcal/mol) = -101.82
S298 (cal/mol*K) = -31.60
G298 (kcal/mol) = -92.41

! Template reaction: halocarbene_recombination ! Flux pairs: F(37), C5F11(149); C5F10(129), C5F11(149); ! Estimated from node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F F(37)+C5F10(129)=C5F11(149) 5.185060e+11 0.472 0.000

593.

⇔

halocarbene_recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+6.5	+6.8	+6.9

Arrhenius(A=(786.723,'m^3/(mol*s)'), n=1.25031, Ea=(2.86745,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl',), comment="""Estimated from node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl""")

H298 (kcal/mol) = -44.73
S298 (cal/mol*K) = -38.66
G298 (kcal/mol) = -33.21

! Template reaction: halocarbene_recombination ! Flux pairs: C4F9(145), C5F11(149); CF2(43), C5F11(149); ! Estimated from node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl CF2(43)+C4F9(145)=C5F11(149) 7.867230e+08 1.250 0.685 DUPLICATE

594.

⇔

intra_halogen_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-9.1	+1.5	+5.3	+7.4

Arrhenius(A=(0.0186161,'s^-1'), n=4.16824, Ea=(178.271,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R3F',), comment="""Estimated from node R3F Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -25.28
S298 (cal/mol*K) = -0.82
G298 (kcal/mol) = -25.03

! Template reaction: intra_halogen_migration ! Flux pairs: C5F11(149), C5F11(278); ! Estimated from node R3F ! Multiplied by reaction path degeneracy 2.0 C5F11(149)=C5F11(278) 1.861606e-02 4.168 42.608

595.

⇔

intra_halogen_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-12.1	+0.2	+4.6	+7.0

Arrhenius(A=(0.00726632,'s^-1'), n=4.43046, Ea=(209.642,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R4F_Ext-3R!H-R',), comment="""Estimated from node R4F_Ext-3R!H-R Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -16.28
S298 (cal/mol*K) = -0.29
G298 (kcal/mol) = -16.20

! Template reaction: intra_halogen_migration ! Flux pairs: C5F11(149), C5F11(279); ! Estimated from node R4F_Ext-3R!H-R ! Multiplied by reaction path degeneracy 2.0 C5F11(149)=C5F11(279) 7.266320e-03 4.430 50.106 DUPLICATE

596.

⇔

intra_halogen_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-2.9	+5.0	+7.7	+9.0

H298 (kcal/mol) = -16.28
S298 (cal/mol*K) = -0.29
G298 (kcal/mol) = -16.20

! Template reaction: intra_halogen_migration ! Flux pairs: C5F11(149), C5F11(279); ! Estimated from node R2F_Ext-1R!H-R_4R!H->C ! Multiplied by reaction path degeneracy 2.0 C5F11(149)=C5F11(279) 2.015260e+12 0.188 35.865 DUPLICATE

598.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-32.9	-13.6	-6.9	-3.4

H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C6F12(133); C5F10(129), C6F12(133); ! Estimated from node CC_N-2Br1sCl1sF1sHI1s->H ! Multiplied by reaction path degeneracy 3.0 CF2(43)+C5F10(129)=C6F12(133) 6.683730e-01 3.599 83.460 DUPLICATE

600.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-3.5	+3.1	+4.2	+4.3

Arrhenius(A=(2.10281e+54,'m^3/(mol*s)'), n=-13.541, Ea=(203.586,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 6.0""")

H298 (kcal/mol) = -71.88
S298 (cal/mol*K) = -39.79
G298 (kcal/mol) = -60.02

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C4F8(127), C6F12(133); C2F4(142), C6F12(133); ! Estimated from node Root ! Multiplied by reaction path degeneracy 6.0 C2F4(142)+C4F8(127)=C6F12(133) 2.102814e+60 -13.541 48.658

601.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-24.9	-9.6	-4.3	-1.5

H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C6F12(133); C5F10(129), C6F12(133); ! Estimated from node CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R ! Multiplied by reaction path degeneracy 3.0 CF2(43)+C5F10(129)=C6F12(133) 4.007460e+00 3.355 65.367 DUPLICATE

602.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.9	+2.9	+4.0	+4.7

H298 (kcal/mol) = -73.62
S298 (cal/mol*K) = -39.78
G298 (kcal/mol) = -61.76

! Template reaction: R_Recombination ! Flux pairs: CF(50), C6F12(133); C5F11(149), C6F12(133); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R CF(50)+C5F11(149)=C6F12(133) 2.631310e-05 4.712 2.874

604.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.3	+3.5	+4.1	+4.6

H298 (kcal/mol) = -120.16
S298 (cal/mol*K) = -38.30
G298 (kcal/mol) = -108.74

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C6F10(282), C6F12(133); F2(78), C6F12(133); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C6F10(282)=C6F12(133) 1.186544e+02 2.636 2.073

605.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+3.6	+4.2	+4.6

H298 (kcal/mol) = -123.24
S298 (cal/mol*K) = -38.54
G298 (kcal/mol) = -111.76

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C6F10(283), C6F12(133); F2(78), C6F12(133); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C6F10(283)=C6F12(133) 1.186544e+02 2.636 1.829

606.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.3	+3.6	+4.2	+4.6

H298 (kcal/mol) = -121.36
S298 (cal/mol*K) = -34.68
G298 (kcal/mol) = -111.02

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C6F10(284), C6F12(133); F2(78), C6F12(133); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C6F10(284)=C6F12(133) 1.186544e+02 2.636 1.976

607.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.2	+4.0	+4.4	+4.8

H298 (kcal/mol) = -138.23
S298 (cal/mol*K) = -39.53
G298 (kcal/mol) = -126.45

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C6F10(285), C6F12(133); F2(78), C6F12(133); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C6F10(285)=C6F12(133) 1.186544e+02 2.636 0.000

608.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.6	+5.2	+5.4	+5.0

Arrhenius(A=(3.50469e+53,'m^3/(mol*s)'), n=-13.541, Ea=(147.323,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root""")

H298 (kcal/mol) = -109.84
S298 (cal/mol*K) = -14.02
G298 (kcal/mol) = -105.66

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(134); S(260), S(134); ! Estimated from node Root CF2(43)+S(260)=S(134) 3.504690e+59 -13.541 35.211 DUPLICATE

609.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-10.4	-0.8	+1.4	+2.0

Arrhenius(A=(3.50469e+53,'m^3/(mol*s)'), n=-13.541, Ea=(262.227,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root""")

H298 (kcal/mol) = -37.78
S298 (cal/mol*K) = -59.88
G298 (kcal/mol) = -19.94

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C2F4(142), S(134); FHO3S(261), S(134); ! Estimated from node Root FHO3S(261)+C2F4(142)=S(134) 3.504690e+59 -13.541 62.674

610.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-15.2	-4.7	-1.0	+1.0

Arrhenius(A=(4.00746e-06,'m^3/(mol*s)'), n=3.3552, Ea=(180.198,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R',), comment="""Estimated from node CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -109.84
S298 (cal/mol*K) = -14.02
G298 (kcal/mol) = -105.66

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(134); S(260), S(134); ! Estimated from node CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R ! Multiplied by reaction path degeneracy 3.0 CF2(43)+S(260)=S(134) 4.007460e+00 3.355 43.068 DUPLICATE

611.

⇔

Intra_Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+10.7	+12.0	+12.5	+12.8

H298 (kcal/mol) = -245.07
S298 (cal/mol*K) = 18.23
G298 (kcal/mol) = -250.51

! Template reaction: Intra_Disproportionation ! Flux pairs: S(286), S(134); ! Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Intra_Disproportionation S(286)=S(134) 5.847000e+11 0.486 5.464

612.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.2	+7.2	+7.2	+7.2

H298 (kcal/mol) = -83.60
S298 (cal/mol*K) = -46.77
G298 (kcal/mol) = -69.66

! Template reaction: R_Recombination ! Flux pairs: OH(6), S(134); S(287), S(134); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_N-2R->C OH(6)+S(287)=S(134) 1.570000e+13 0.000 0.000

614.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.8	+4.4	+4.9	+5.2

Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(30.2823,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")

H298 (kcal/mol) = -64.41
S298 (cal/mol*K) = -41.39
G298 (kcal/mol) = -52.08

! Template reaction: R_Recombination ! Flux pairs: S(288), S(134); F(37), S(134); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(288)=S(134) 1.000000e+12 0.000 7.238

615.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+6.0	+6.0	+6.0

H298 (kcal/mol) = -123.47
S298 (cal/mol*K) = -38.14
G298 (kcal/mol) = -112.10

! Template reaction: R_Recombination ! Flux pairs: S(150), S(134); F(37), S(134); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(150)=S(134) 1.000000e+12 0.000 0.000

616.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.8	+7.9	+7.9	+8.0

H298 (kcal/mol) = -79.78
S298 (cal/mol*K) = -30.08
G298 (kcal/mol) = -70.82

! Template reaction: R_Recombination ! Flux pairs: H(3), S(134); S(289), S(134); ! Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl ! Multiplied by reaction path degeneracy 3.0 H(3)+S(289)=S(134) 6.217290e+12 0.360 0.000

617.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -92.33
S298 (cal/mol*K) = -25.91
G298 (kcal/mol) = -84.61

! Template reaction: R_Recombination ! Flux pairs: S(162), S(134); CF3(45), S(134); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -11.9 to 0.0 kJ/mol. CF3(45)+S(162)=S(134) 2.631310e-05 4.712 0.000

618.

⇔

1,3_sigmatropic_rearrangement

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-9.1	+2.1	+5.9	+7.8

Arrhenius(A=(8.88952e+10,'s^-1'), n=0.725184, Ea=(210.914,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.005830439029566195, var=4.831276094152293, Tref=1000.0, N=2, data_mean=0.0, correlation='F',), comment="""Estimated from node F""")

H298 (kcal/mol) = -51.97
S298 (cal/mol*K) = 13.43
G298 (kcal/mol) = -55.97

! Template reaction: 1,3_sigmatropic_rearrangement ! Flux pairs: S(290), S(134); ! Estimated from node F S(290)=S(134) 8.889520e+10 0.725 50.410

619.

⇔

1,3_sigmatropic_rearrangement

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.6	+6.8	+9.1	+10.2

Arrhenius(A=(4.62709e+20,'s^-1'), n=-1.9758, Ea=(152.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.1791595854394145, var=100.97114496904264, Tref=1000.0, N=30, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root""")

H298 (kcal/mol) = -42.13
S298 (cal/mol*K) = 13.92
G298 (kcal/mol) = -46.28

! Template reaction: 1,3_sigmatropic_rearrangement ! Flux pairs: S(291), S(134); ! Estimated from node Root S(291)=S(134) 4.627090e+20 -1.976 36.354

620.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.7	+2.7	+3.6	+4.2

Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(23.8212,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -89.72
S298 (cal/mol*K) = -68.83
G298 (kcal/mol) = -69.21

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(292), S(134); F2(78), S(134); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(292)=S(134) 1.186544e+02 2.636 5.693

622.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.9	+7.2	+7.3

H298 (kcal/mol) = -257.63
S298 (cal/mol*K) = 18.29
G298 (kcal/mol) = -263.08

! Template reaction: Disproportionation ! Flux pairs: OH(6), H2O(2); S(294), S(134); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N OH(6)+S(294)=H2O(2)+S(134) 1.088930e+09 1.298 0.000

623.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+7.3	+7.5	+7.7

H298 (kcal/mol) = -147.92
S298 (cal/mol*K) = -38.63
G298 (kcal/mol) = -136.40

! Template reaction: Disproportionation ! Flux pairs: S(295), S(134); OH(6), H2O(2); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_1R!H->O_N-4BrClFHO->Cl ! Multiplied by reaction path degeneracy 2.0 OH(6)+S(295)=H2O(2)+S(134) 7.349640e+08 1.465 0.000

624.

⇔

Birad_R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

H298 (kcal/mol) = -106.65
S298 (cal/mol*K) = -30.39
G298 (kcal/mol) = -97.59

! Template reaction: Birad_R_Recombination ! Flux pairs: F(37), C2F5(153); C2F4(296), C2F5(153); ! Estimated using template [H/Val7_rad;Birad] for rate rule [Val7_rad;Birad] ! Euclidian distance = 1.0 ! family: Birad_R_Recombination F(37)+C2F4(296)=C2F5(153) 1.000000e+13 0.000 0.000

625.

⇔

Birad_R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.6	+7.6

H298 (kcal/mol) = -114.14
S298 (cal/mol*K) = -38.53
G298 (kcal/mol) = -102.66

! Template reaction: Birad_R_Recombination ! Flux pairs: CF3(45), C2F5(153); CF2(168), C2F5(153); ! Estimated using template [Y_rad;Birad] for rate rule [C_ter_rad;Birad] ! Euclidian distance = 2.0 ! family: Birad_R_Recombination CF2(168)+CF3(45)=C2F5(153) 2.044948e+12 0.382 -0.415

626.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.1	+5.8	+6.4	+6.6

Arrhenius(A=(3.15e+13,'cm^3/(mol*s)'), n=0, Ea=(7770,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 2952 F + C2F4 <=> C2F5 in R_Addition_MultipleBond/training This reaction matched rate rule [Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F] family: R_Addition_MultipleBond""")

H298 (kcal/mol) = -74.61
S298 (cal/mol*K) = -27.27
G298 (kcal/mol) = -66.48

! Template reaction: R_Addition_MultipleBond ! Flux pairs: CF2CF2(61), C2F5(153); F(37), C2F5(153); ! Matched reaction 2952 F + C2F4 <=> C2F5 in R_Addition_MultipleBond/training ! This reaction matched rate rule [Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F] ! family: R_Addition_MultipleBond F(37)+CF2CF2(61)=C2F5(153) 3.150000e+13 0.000 7.770

627.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.9	+7.3	+7.0	+6.7

Arrhenius(A=(2.24338e+13,'m^3/(mol*s)'), n=-2.01479, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.1720020915738618, var=0.07952613920554234, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_N-4R!H->O_4BrCClF->F_Ext-1C-R_N-5R!H->Cl_Ext-2CF-R_N-5BrCFINOPSSi->Br',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_N-4R!H->O_4BrCClF->F_Ext-1C-R_N-5R!H->Cl_Ext-2CF-R_N-5BrCFINOPSSi->Br Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -121.73
S298 (cal/mol*K) = -37.73
G298 (kcal/mol) = -110.49

! Template reaction: R_Recombination ! Flux pairs: C2F4(164), C2F5(153); F(37), C2F5(153); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_N-4R!H->O_4BrCClF->F_Ext-1C-R_N-5R!H->Cl_Ext-2CF-R_N-5BrCFINOPSSi->Br ! Multiplied by reaction path degeneracy 2.0 F(37)+C2F4(164)=C2F5(153) 2.243380e+19 -2.015 0.000

628.

⇔

halocarbene_recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.1	+7.2	+7.3

H298 (kcal/mol) = -112.01
S298 (cal/mol*K) = -30.35
G298 (kcal/mol) = -102.97

! Template reaction: halocarbene_recombination ! Flux pairs: F(37), C2F5(153); C2F4(142), C2F5(153); ! Estimated from node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F F(37)+C2F4(142)=C2F5(153) 5.185060e+11 0.472 0.000

629.

⇔

halocarbene_recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-9.2	+3.2	+7.4	+9.4

Arrhenius(A=(4.27e+15,'s^-1'), n=0, Ea=(56722.9,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 3 C2F5 <=> CF3 + CF2 in halocarbene_recombination/training This reaction matched rate rule [Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl] family: halocarbene_recombination Ea raised from 235.3 to 237.3 kJ/mol to match endothermicity of reaction.""")

H298 (kcal/mol) = 57.39
S298 (cal/mol*K) = 38.53
G298 (kcal/mol) = 45.91

! Template reaction: halocarbene_recombination ! Flux pairs: C2F5(153), CF3(45); C2F5(153), CF2(43); ! Matched reaction 3 C2F5 <=> CF3 + CF2 in halocarbene_recombination/training ! This reaction matched rate rule [Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl] ! family: halocarbene_recombination ! Ea raised from 235.3 to 237.3 kJ/mol to match endothermicity of reaction. C2F5(153)=CF2(43)+CF3(45) 4.270000e+15 0.000 56.723

631.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+6.0	+6.0	+6.0

H298 (kcal/mol) = -125.46
S298 (cal/mol*K) = -38.05
G298 (kcal/mol) = -114.12

! Template reaction: R_Recombination ! Flux pairs: C2F3(297), CF2CF2(61); F(37), CF2CF2(61); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+C2F3(297)=CF2CF2(61) 1.000000e+12 0.000 0.000

632.

⇔

Singlet_Carbene_Intra_Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-2.6	+5.4	+8.2	+9.6

Arrhenius(A=(5.731e+10,'s^-1'), n=0.827, Ea=(35644,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 4 C2F4 <=> C2F4-2 in Singlet_Carbene_Intra_Disproportionation/training This reaction matched rate rule [CCY] family: Singlet_Carbene_Intra_Disproportionation""")

H298 (kcal/mol) = -37.40
S298 (cal/mol*K) = -3.08
G298 (kcal/mol) = -36.49

! Template reaction: Singlet_Carbene_Intra_Disproportionation ! Flux pairs: C2F4(142), CF2CF2(61); ! Matched reaction 4 C2F4 <=> C2F4-2 in Singlet_Carbene_Intra_Disproportionation/training ! This reaction matched rate rule [CCY] ! family: Singlet_Carbene_Intra_Disproportionation C2F4(142)=CF2CF2(61) 5.731000e+10 0.827 35.644

633.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.2	+4.0	+4.4	+4.8

H298 (kcal/mol) = -162.32
S298 (cal/mol*K) = -36.67
G298 (kcal/mol) = -151.39

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C2F2(60), CF2CF2(61); F2(78), CF2CF2(61); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C2F2(60)=CF2CF2(61) 1.186544e+02 2.636 0.000

634.

⇔

1,3_Insertion_ROR

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-19.6	-6.6	-2.1	+0.3

Arrhenius(A=(0.00114418,'m^3/(mol*s)'), n=2.81783, Ea=(231.794,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/disub;H_OH] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: 1,3_Insertion_ROR""")

H298 (kcal/mol) = -43.18
S298 (cal/mol*K) = -31.55
G298 (kcal/mol) = -33.77

! Template reaction: 1,3_Insertion_ROR ! Flux pairs: H2O(2), S(298); CF2CF2(61), S(298); ! Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/disub;H_OH] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: 1,3_Insertion_ROR H2O(2)+CF2CF2(61)=S(298) 1.144180e+03 2.818 55.400

635.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+6.7	+6.9	+7.0

Arrhenius(A=(2.2e+13,'cm^3/(mol*s)'), n=0, Ea=(3000,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 151 C2HF4 + HO <=> C2F4 + H2O in Disproportionation/training This reaction matched rate rule [Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN-R_Ext-2R!H-R] family: Disproportionation""")

H298 (kcal/mol) = -67.21
S298 (cal/mol*K) = -8.38
G298 (kcal/mol) = -64.72

! Template reaction: Disproportionation ! Flux pairs: OH(6), H2O(2); C2HF4(69), CF2CF2(61); ! Matched reaction 151 C2HF4 + HO <=> C2F4 + H2O in Disproportionation/training ! This reaction matched rate rule [Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN- ! R_Ext-1CN-R_Ext-2R!H-R] ! family: Disproportionation OH(6)+C2HF4(69)=H2O(2)+CF2CF2(61) 2.200000e+13 0.000 3.000

636.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-17.2	-8.2	-2.9	+0.9

Arrhenius(A=(5.36376e-99,'m^3/(mol*s)'), n=30.0383, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.6620854538738407, var=85.54837375342689, Tref=1000.0, N=3, data_mean=0.0, correlation='CC',), comment="""Estimated from node CC Multiplied by reaction path degeneracy 4.0""")

H298 (kcal/mol) = -76.15
S298 (cal/mol*K) = -45.07
G298 (kcal/mol) = -62.72

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C5F10(253); C4F8(246), C5F10(253); ! Estimated from node CC ! Multiplied by reaction path degeneracy 4.0 CF2(43)+C4F8(246)=C5F10(253) 5.363760e-93 30.038 0.000

637.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+7.3	+7.2	+7.0

Arrhenius(A=(1.71905e+10,'m^3/(mol*s)'), n=-0.966851, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.07464897564796032, var=0.299509236916578, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing""")

H298 (kcal/mol) = -113.76
S298 (cal/mol*K) = -43.72
G298 (kcal/mol) = -100.73

! Template reaction: R_Recombination ! Flux pairs: C5F9(299), C5F10(253); F(37), C5F10(253); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing F(37)+C5F9(299)=C5F10(253) 1.719050e+16 -0.967 0.000

638.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.2	+4.0	+4.4	+4.8

H298 (kcal/mol) = -138.07
S298 (cal/mol*K) = -39.80
G298 (kcal/mol) = -126.21

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C5F8(300), C5F10(253); F2(78), C5F10(253); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C5F8(300)=C5F10(253) 1.186544e+02 2.636 0.000

639.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.9	+7.2	+7.3

H298 (kcal/mol) = -103.81
S298 (cal/mol*K) = -2.58
G298 (kcal/mol) = -103.04

! Template reaction: Disproportionation ! Flux pairs: OH(6), H2O(2); HO2S(301), O2S(241); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N OH(6)+HO2S(301)=O2S(241)+H2O(2) 1.088930e+09 1.298 0.000

640.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+7.0	+7.2	+7.4

Arrhenius(A=(367.482,'m^3/(mol*s)'), n=1.46504, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.24920567325644633, var=1.6878531172378077, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_1R!H->O_N-4BrClFHO->Cl',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_1R!H->O_N-4BrClFHO->Cl""")

H298 (kcal/mol) = -79.91
S298 (cal/mol*K) = -7.05
G298 (kcal/mol) = -77.81

! Template reaction: Disproportionation ! Flux pairs: HO2S(239), O2S(241); OH(6), H2O(2); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_1R!H->O_N-4BrClFHO->Cl OH(6)+HO2S(239)=O2S(241)+H2O(2) 3.674820e+08 1.465 0.000

642.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-32.9	-13.6	-6.9	-3.4

H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(197); S(238), S(197); ! Estimated from node CC_N-2Br1sCl1sF1sHI1s->H ! Multiplied by reaction path degeneracy 3.0 CF2(43)+S(238)=S(197) 6.683730e-01 3.599 83.460 DUPLICATE

643.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.7	+6.5	+6.4	+5.9

H298 (kcal/mol) = -121.62
S298 (cal/mol*K) = -14.63
G298 (kcal/mol) = -117.27

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(302), S(197); S(260), S(197); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 S(260)+S(302)=S(197) 1.051407e+60 -13.541 31.486

644.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-4.8	+2.3	+3.6	+3.7

Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(213.437,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -65.82
S298 (cal/mol*K) = -38.73
G298 (kcal/mol) = -54.28

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(137), S(197); S(273), S(197); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 S(137)+S(273)=S(197) 1.051407e+60 -13.541 51.013

645.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-4.8	+2.2	+3.6	+3.7

Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(213.579,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -65.73
S298 (cal/mol*K) = -39.60
G298 (kcal/mol) = -53.93

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(135), S(197); S(303), S(197); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 S(303)+S(135)=S(197) 1.051407e+60 -13.541 51.047

646.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-4.4	+2.4	+3.7	+3.8

Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(209.665,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -68.12
S298 (cal/mol*K) = -40.68
G298 (kcal/mol) = -56.00

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(304), S(197); S(134), S(197); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 S(134)+S(304)=S(197) 1.051407e+60 -13.541 50.111

647.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-7.9	+0.5	+2.2	+2.6

H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(197); S(238), S(197); ! Estimated from node Root CF2(43)+S(238)=S(197) 3.504690e+59 -13.541 56.880 DUPLICATE

648.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-12.1	-1.6	+0.8	+1.6

H298 (kcal/mol) = -29.03
S298 (cal/mol*K) = -60.77
G298 (kcal/mol) = -10.92

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(305), S(197); FHO3S(261), S(197); ! Estimated from node Root FHO3S(261)+S(305)=S(197) 3.504690e+59 -13.541 66.575

649.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-4.3	+2.4	+3.6	+3.7

Arrhenius(A=(7.00938e+53,'m^3/(mol*s)'), n=-13.541, Ea=(206.832,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -69.86
S298 (cal/mol*K) = -42.29
G298 (kcal/mol) = -57.26

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(131), S(197); S(306), S(197); ! Estimated from node Root ! Multiplied by reaction path degeneracy 2.0 S(306)+S(131)=S(197) 7.009380e+59 -13.541 49.434

650.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-3.7	+2.8	+3.9	+4.0

Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(203.043,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -72.21
S298 (cal/mol*K) = -40.40
G298 (kcal/mol) = -60.18

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(307), S(197); S(130), S(197); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 S(307)+S(130)=S(197) 1.051407e+60 -13.541 48.528

651.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-11.3	-3.5	-0.6	+0.9

Arrhenius(A=(2.12553e-07,'m^3/(mol*s)'), n=3.34134, Ea=(131.042,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CO_2Br1sCl1sF1sHI1s->F1s_N-3Br1sCCl1sF1sHI1s->F1s',), comment="""Estimated from node CO_2Br1sCl1sF1sHI1s->F1s_N-3Br1sCCl1sF1sHI1s->F1s""")

H298 (kcal/mol) = -85.29
S298 (cal/mol*K) = -40.48
G298 (kcal/mol) = -73.23

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CHF(40), S(197); S(308), S(197); ! Estimated from node CO_2Br1sCl1sF1sHI1s->F1s_N-3Br1sCCl1sF1sHI1s->F1s CHF(40)+S(308)=S(197) 2.125530e-01 3.341 31.320

652.

⇔

Intra_Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+10.7	+12.0	+12.5	+12.8

H298 (kcal/mol) = -245.07
S298 (cal/mol*K) = 18.23
G298 (kcal/mol) = -250.51

! Template reaction: Intra_Disproportionation ! Flux pairs: S(309), S(197); ! Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Intra_Disproportionation S(309)=S(197) 5.847000e+11 0.486 5.464

653.

⇔

Intra_Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+9.0	+9.5	+9.7	+9.7

Arrhenius(A=(3.21e+09,'s^-1'), n=0.137, Ea=(8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R6;Y_rad_NDe;XH_Rrad] for rate rule [R6radExo;Y_rad_NDe;XH_Rrad] Euclidian distance = 1.0 family: Intra_Disproportionation""")

H298 (kcal/mol) = -237.56
S298 (cal/mol*K) = 12.23
G298 (kcal/mol) = -241.20

! Template reaction: Intra_Disproportionation ! Flux pairs: S(310), S(197); ! Estimated using template [R6;Y_rad_NDe;XH_Rrad] for rate rule [R6radExo;Y_rad_NDe;XH_Rrad] ! Euclidian distance = 1.0 ! family: Intra_Disproportionation S(310)=S(197) 3.210000e+09 0.137 2.000

654.

⇔

Intra_Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+9.3	+9.8	+10.0	+10.0

Arrhenius(A=(6.42e+09,'s^-1'), n=0.137, Ea=(8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R7;Y_rad_NDe;XH_Rrad_NDe] for rate rule [R7radEndo;Y_rad_NDe;XH_Rrad_NDe] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Intra_Disproportionation""")

H298 (kcal/mol) = -127.85
S298 (cal/mol*K) = -44.69
G298 (kcal/mol) = -114.53

! Template reaction: Intra_Disproportionation ! Flux pairs: S(311), S(197); ! Estimated using template [R7;Y_rad_NDe;XH_Rrad_NDe] for rate rule [R7radEndo;Y_rad_NDe;XH_Rrad_NDe] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Intra_Disproportionation S(311)=S(197) 6.420000e+09 0.137 2.000

655.

⇔

Intra_Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+8.4	+8.9	+9.1

Arrhenius(A=(2.1261e+09,'s^-1'), n=0.137, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R7;Y_rad;XH_Rrad] for rate rule [R7radExo;Y_rad;XH_Rrad] Euclidian distance = 1.0 family: Intra_Disproportionation""")

H298 (kcal/mol) = -244.90
S298 (cal/mol*K) = 16.65
G298 (kcal/mol) = -249.86

! Template reaction: Intra_Disproportionation ! Flux pairs: S(312), S(197); ! Estimated using template [R7;Y_rad;XH_Rrad] for rate rule [R7radExo;Y_rad;XH_Rrad] ! Euclidian distance = 1.0 ! family: Intra_Disproportionation S(312)=S(197) 2.126104e+09 0.137 5.969

656.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.2	+7.2	+7.2	+7.2

H298 (kcal/mol) = -83.60
S298 (cal/mol*K) = -46.77
G298 (kcal/mol) = -69.66

! Template reaction: R_Recombination ! Flux pairs: S(313), S(197); OH(6), S(197); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_N-2R->C OH(6)+S(313)=S(197) 1.570000e+13 0.000 0.000

658.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+4.2	+4.8	+5.1

H298 (kcal/mol) = -60.07
S298 (cal/mol*K) = -41.32
G298 (kcal/mol) = -47.76

! Template reaction: R_Recombination ! Flux pairs: S(315), S(197); F(37), S(197); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(315)=S(197) 1.000000e+12 0.000 8.247

659.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.6	+5.8	+5.9	+5.9

H298 (kcal/mol) = -103.70
S298 (cal/mol*K) = -37.90
G298 (kcal/mol) = -92.40

! Template reaction: R_Recombination ! Flux pairs: S(316), S(197); F(37), S(197); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(316)=S(197) 1.000000e+12 0.000 1.025

660.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.6	+5.8	+5.9	+5.9

H298 (kcal/mol) = -103.70
S298 (cal/mol*K) = -37.90
G298 (kcal/mol) = -92.40

! Template reaction: R_Recombination ! Flux pairs: S(317), S(197); F(37), S(197); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(317)=S(197) 1.000000e+12 0.000 1.025

661.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.8	+5.9	+5.9	+6.0

Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(1.79143,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")

H298 (kcal/mol) = -110.27
S298 (cal/mol*K) = -38.27
G298 (kcal/mol) = -98.87

! Template reaction: R_Recombination ! Flux pairs: S(318), S(197); F(37), S(197); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(318)=S(197) 1.000000e+12 0.000 0.428

662.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+9.0	+8.9	+8.8	+8.8

Arrhenius(A=(1.52887e+10,'m^3/(mol*s)'), n=-0.421056, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.030895812897821735, var=3.1393582276389975, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_Ext-5R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_Ext-5R!H-R""")

H298 (kcal/mol) = -109.88
S298 (cal/mol*K) = -38.26
G298 (kcal/mol) = -98.48

! Template reaction: R_Recombination ! Flux pairs: S(319), S(197); F(37), S(197); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_Ext-5R!H-R F(37)+S(319)=S(197) 1.528870e+16 -0.421 0.000

663.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.8	+7.9	+7.9	+8.0

H298 (kcal/mol) = -79.78
S298 (cal/mol*K) = -30.08
G298 (kcal/mol) = -70.82

! Template reaction: R_Recombination ! Flux pairs: S(320), S(197); H(3), S(197); ! Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl ! Multiplied by reaction path degeneracy 3.0 H(3)+S(320)=S(197) 6.217290e+12 0.360 0.000

664.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.9	+7.9	+7.9	+7.9

Arrhenius(A=(7.7e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_2R->C_Ext-2C-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_2R->C_Ext-2C-R""")

H298 (kcal/mol) = -103.01
S298 (cal/mol*K) = -39.68
G298 (kcal/mol) = -91.18

! Template reaction: R_Recombination ! Flux pairs: OH(6), S(197); S(321), S(197); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_2R->C_Ext-2C-R OH(6)+S(321)=S(197) 7.700000e+13 0.000 0.000

665.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.4	+7.5	+7.5

Arrhenius(A=(2.21037e+06,'m^3/(mol*s)'), n=0.349925, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl_3BrCFINOPSSi->C',), comment="""Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl_3BrCFINOPSSi->C""")

H298 (kcal/mol) = -106.04
S298 (cal/mol*K) = -27.93
G298 (kcal/mol) = -97.71

! Template reaction: R_Recombination ! Flux pairs: H(3), S(197); S(322), S(197); ! Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl_3BrCFINOPSSi->C H(3)+S(322)=S(197) 2.210370e+12 0.350 0.000

666.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -84.56
S298 (cal/mol*K) = -44.94
G298 (kcal/mol) = -71.17

! Template reaction: R_Recombination ! Flux pairs: S(323), S(197); S(150), S(197); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -2.4 to 0.0 kJ/mol. S(150)+S(323)=S(197) 2.631310e-05 4.712 0.000

667.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -87.70
S298 (cal/mol*K) = -27.11
G298 (kcal/mol) = -79.62

! Template reaction: R_Recombination ! Flux pairs: S(324), S(197); S(162), S(197); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -6.3 to 0.0 kJ/mol. S(162)+S(324)=S(197) 2.631310e-05 4.712 0.000

668.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -89.42
S298 (cal/mol*K) = -47.12
G298 (kcal/mol) = -75.38

! Template reaction: R_Recombination ! Flux pairs: S(325), S(197); S(148), S(197); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -8.4 to 0.0 kJ/mol. S(325)+S(148)=S(197) 2.631310e-05 4.712 0.000

669.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -92.49
S298 (cal/mol*K) = -45.69
G298 (kcal/mol) = -78.88

! Template reaction: R_Recombination ! Flux pairs: CH2FO(326), S(197); S(144), S(197); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -12.1 to 0.0 kJ/mol. CH2FO(326)+S(144)=S(197) 2.631310e-05 4.712 0.000

670.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_N-2BrCClFHNO->O_N-2CHN->N_2CH->C_Ext-2C-R_3R!H->F_Ext-2C-R_4R!H->C_Ext-4C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_5CF->C',), comment="""Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_N-2BrCClFHNO->O_N-2CHN->N_2CH->C_Ext-2C-R_3R!H->F_Ext-2C-R_4R!H->C_Ext-4C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_5CF->C Ea raised from -0.2 to 0.0 kJ/mol.""")

H298 (kcal/mol) = -98.70
S298 (cal/mol*K) = -32.35
G298 (kcal/mol) = -89.05

! Template reaction: R_Recombination ! Flux pairs: S(327), S(197); H(3), S(197); ! Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO- ! inRing_N-2BrCClFHNO->O_N-2CHN->N_2CH->C_Ext-2C-R_3R!H->F_Ext-2C-R_4R!H->C_Ext-4C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_5CF->C ! Ea raised from -0.2 to 0.0 kJ/mol. H(3)+S(327)=S(197) 1.000000e+13 0.000 0.000

671.

⇔

1,2_XY_interchange

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-17.9	-2.3	+2.9	+5.5

Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(299,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [OF] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: 1,2_XY_interchange""")

H298 (kcal/mol) = -7.08
S298 (cal/mol*K) = -0.80
G298 (kcal/mol) = -6.84

! Template reaction: 1,2_XY_interchange ! Flux pairs: S(197), S(328); ! Exact match found for rate rule [OF] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,2_XY_interchange S(197)=S(328) 2.000000e+13 0.000 71.463

672.

⇔

1,3_Insertion_ROR

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-20.2	-7.2	-2.7	-0.3

Arrhenius(A=(0.000286045,'m^3/(mol*s)'), n=2.81783, Ea=(231.794,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/monosub;H_OH] Euclidian distance = 1.0 family: 1,3_Insertion_ROR""")

H298 (kcal/mol) = -107.98
S298 (cal/mol*K) = -39.85
G298 (kcal/mol) = -96.10

! Template reaction: 1,3_Insertion_ROR ! Flux pairs: S(329), S(197); OF(330), S(197); ! Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/monosub;H_OH] ! Euclidian distance = 1.0 ! family: 1,3_Insertion_ROR OF(330)+S(329)=S(197) 2.860451e+02 2.818 55.400

673.

⇔

1,3_Insertion_ROR

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-34.4	-16.0	-9.6	-6.2

Arrhenius(A=(1.79e-11,'m^3/(mol*s)'), n=3.97, Ea=(329.281,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_Cd;R_OH] for rate rule [Cd/disub_Cd/monosub;R_OH] Euclidian distance = 1.0 family: 1,3_Insertion_ROR""")

H298 (kcal/mol) = -28.52
S298 (cal/mol*K) = -39.45
G298 (kcal/mol) = -16.76

! Template reaction: 1,3_Insertion_ROR ! Flux pairs: CHFCF2(55), S(197); S(331), S(197); ! Estimated using template [Cd_Cd;R_OH] for rate rule [Cd/disub_Cd/monosub;R_OH] ! Euclidian distance = 1.0 ! family: 1,3_Insertion_ROR CHFCF2(55)+S(331)=S(197) 1.790000e-05 3.970 78.700

674.

⇔

1,3_sigmatropic_rearrangement

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-8.8	+2.3	+6.0	+7.9

H298 (kcal/mol) = -53.70
S298 (cal/mol*K) = 13.62
G298 (kcal/mol) = -57.76

! Template reaction: 1,3_sigmatropic_rearrangement ! Flux pairs: S(332), S(197); ! Estimated from node F S(332)=S(197) 8.889520e+10 0.725 49.724

675.

⇔

1,3_sigmatropic_rearrangement

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.3	+6.4	+8.9	+10.0

H298 (kcal/mol) = -38.05
S298 (cal/mol*K) = 15.84
G298 (kcal/mol) = -42.77

! Template reaction: 1,3_sigmatropic_rearrangement ! Flux pairs: S(333), S(197); ! Estimated from node Root S(333)=S(197) 4.627090e+20 -1.976 37.958

676.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-11.3	-3.1	-0.2	+1.3

Arrhenius(A=(0.109156,'m^3/(mol*s)'), n=1.86531, Ea=(147.613,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HF_N-3COCdCddCtO2d->Ct_N-3CdO2d->Cd_N-4COCdCddCtO2d->Cdd',), comment="""Estimated from node HF_N-3COCdCddCtO2d->Ct_N-3CdO2d->Cd_N-4COCdCddCtO2d->Cdd""")

H298 (kcal/mol) = -11.82
S298 (cal/mol*K) = -35.13
G298 (kcal/mol) = -1.35

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(334), S(197); HF(38), S(197); ! Estimated from node HF_N-3COCdCddCtO2d->Ct_N-3CdO2d->Cd_N-4COCdCddCtO2d->Cdd HF(38)+S(334)=S(197) 1.091560e+05 1.865 35.280

677.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+3.6	+4.2	+4.6

Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(7.35378,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -124.20
S298 (cal/mol*K) = -37.23
G298 (kcal/mol) = -113.10

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(335), S(197); F2(78), S(197); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(335)=S(197) 1.186544e+02 2.636 1.758

678.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.0	+1.9	+3.1	+3.7

H298 (kcal/mol) = -69.42
S298 (cal/mol*K) = -67.39
G298 (kcal/mol) = -49.34

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(336), S(197); F2(78), S(197); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(336)=S(197) 1.186544e+02 2.636 9.573

679.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.5	+3.6	+4.2	+4.6

Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(6.96823,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -125.46
S298 (cal/mol*K) = -38.03
G298 (kcal/mol) = -114.13

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(337), S(197); F2(78), S(197); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(337)=S(197) 1.186544e+02 2.636 1.665

680.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+3.6	+4.2	+4.6

Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(7.11097,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -124.99
S298 (cal/mol*K) = -34.62
G298 (kcal/mol) = -114.67

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(338), S(197); F2(78), S(197); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(338)=S(197) 1.186544e+02 2.636 1.700

681.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-16.6	-5.8	-2.2	-0.3

Arrhenius(A=(4.14111,'m^3/(mol*s)'), n=1.29695, Ea=(197.846,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R',), comment="""Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R""")

H298 (kcal/mol) = -15.66
S298 (cal/mol*K) = -33.21
G298 (kcal/mol) = -5.76

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(339), S(197); HF(38), S(197); ! Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R HF(38)+S(339)=S(197) 4.141110e+06 1.297 47.286

683.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.9	+7.2	+7.3

H298 (kcal/mol) = -257.63
S298 (cal/mol*K) = 18.29
G298 (kcal/mol) = -263.08

! Template reaction: Disproportionation ! Flux pairs: OH(6), H2O(2); S(340), S(197); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N OH(6)+S(340)=H2O(2)+S(197) 1.088930e+09 1.298 0.000

684.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+7.3	+7.5	+7.7

H298 (kcal/mol) = -147.92
S298 (cal/mol*K) = -38.63
G298 (kcal/mol) = -136.40

! Template reaction: Disproportionation ! Flux pairs: S(341), S(197); OH(6), H2O(2); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_1R!H->O_N-4BrClFHO->Cl ! Multiplied by reaction path degeneracy 2.0 OH(6)+S(341)=H2O(2)+S(197) 7.349640e+08 1.465 0.000

685.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-33.1	-13.8	-7.1	-3.6

H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(314); S(324), S(314); ! Estimated from node CC_N-2Br1sCl1sF1sHI1s->H ! Multiplied by reaction path degeneracy 2.0 CF2(43)+S(324)=S(314) 4.455820e-01 3.599 83.460 DUPLICATE

686.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-4.7	+2.3	+3.6	+3.8

Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(212.009,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -66.69
S298 (cal/mol*K) = -41.03
G298 (kcal/mol) = -54.46

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(304), S(314); C2F5(153), S(314); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 C2F5(153)+S(304)=S(314) 1.051407e+60 -13.541 50.671

687.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-4.6	+2.4	+3.7	+3.8

Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(210.892,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -67.37
S298 (cal/mol*K) = -41.34
G298 (kcal/mol) = -55.05

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(307), S(314); C3F7(147), S(314); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 S(307)+C3F7(147)=S(314) 1.051407e+60 -13.541 50.404

688.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-11.3	-3.5	-0.6	+0.9

H298 (kcal/mol) = -85.29
S298 (cal/mol*K) = -40.48
G298 (kcal/mol) = -73.23

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CHF(40), S(314); S(342), S(314); ! Estimated from node CO_2Br1sCl1sF1sHI1s->F1s_N-3Br1sCCl1sF1sHI1s->F1s CHF(40)+S(342)=S(314) 2.125530e-01 3.341 31.320

689.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.6	+4.4	+5.3	+5.8

H298 (kcal/mol) = -52.79
S298 (cal/mol*K) = -28.43
G298 (kcal/mol) = -44.32

! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(343), S(314); F(37), S(314); ! Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F F(37)+S(343)=S(314) 1.575000e+13 0.000 12.911

690.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+3.2	+3.8	+4.3

Arrhenius(A=(6.00392e-07,'m^3/(mol*s)'), n=3.22539, Ea=(5.80041,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.6344808260200242, var=1.3100047285217136, Tref=1000.0, N=132, data_mean=0.0, correlation='Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_Ext-3R-R_Ext-1R!H-R_N-8R!H-inRing_Ext-1R!H-R',), comment="""Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_Ext-3R-R_Ext-1R!H-R_N-8R!H-inRing_Ext-1R!H-R Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -34.27
S298 (cal/mol*K) = -34.43
G298 (kcal/mol) = -24.01

! Template reaction: R_Addition_MultipleBond ! Flux pairs: CF2CF2(61), S(314); S(323), S(314); ! Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_Ext-3R-R_Ext-1R!H-R_N-8R!H-inRing_Ext-1R!H-R ! Multiplied by reaction path degeneracy 2.0 CF2CF2(61)+S(323)=S(314) 6.003920e-01 3.225 1.386

691.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -110.27
S298 (cal/mol*K) = -38.27
G298 (kcal/mol) = -98.87

! Template reaction: R_Recombination ! Flux pairs: S(344), S(314); F(37), S(314); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -31.9 to 0.0 kJ/mol. F(37)+S(344)=S(314) 2.631310e-05 4.712 0.000

692.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -103.70
S298 (cal/mol*K) = -37.90
G298 (kcal/mol) = -92.40

! Template reaction: R_Recombination ! Flux pairs: S(345), S(314); F(37), S(314); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -24.9 to 0.0 kJ/mol. F(37)+S(345)=S(314) 2.631310e-05 4.712 0.000

693.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -103.94
S298 (cal/mol*K) = -39.27
G298 (kcal/mol) = -92.24

! Template reaction: R_Recombination ! Flux pairs: S(346), S(314); F(37), S(314); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -25.2 to 0.0 kJ/mol. F(37)+S(346)=S(314) 2.631310e-05 4.712 0.000

694.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -109.88
S298 (cal/mol*K) = -38.26
G298 (kcal/mol) = -98.48

! Template reaction: R_Recombination ! Flux pairs: S(347), S(314); F(37), S(314); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -31.5 to 0.0 kJ/mol. F(37)+S(347)=S(314) 2.631310e-05 4.712 0.000

695.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.9	+7.9	+7.9	+7.9

H298 (kcal/mol) = -103.01
S298 (cal/mol*K) = -39.68
G298 (kcal/mol) = -91.18

! Template reaction: R_Recombination ! Flux pairs: OH(6), S(314); C5HF9(348), S(314); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_2R->C_Ext-2C-R OH(6)+C5HF9(348)=S(314) 7.700000e+13 0.000 0.000

696.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.4	+7.5	+7.5

H298 (kcal/mol) = -106.04
S298 (cal/mol*K) = -27.93
G298 (kcal/mol) = -97.71

! Template reaction: R_Recombination ! Flux pairs: H(3), S(314); S(349), S(314); ! Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl_3BrCFINOPSSi->C H(3)+S(349)=S(314) 2.210370e+12 0.350 0.000

697.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+3.9	+4.7	+5.3

H298 (kcal/mol) = -83.93
S298 (cal/mol*K) = -46.97
G298 (kcal/mol) = -69.94

! Template reaction: R_Recombination ! Flux pairs: S(325), S(314); C3F6(163), S(314); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 2.0 ! Ea raised from -1.6 to 0.0 kJ/mol. S(325)+C3F6(163)=S(314) 5.262620e-05 4.712 0.000

698.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.3	+3.8	+4.6	+5.2

Arrhenius(A=(5.26262e-11,'m^3/(mol*s)'), n=4.71246, Ea=(1.67376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -81.40
S298 (cal/mol*K) = -44.89
G298 (kcal/mol) = -68.02

! Template reaction: R_Recombination ! Flux pairs: S(323), S(314); C2F4(164), S(314); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 2.0 C2F4(164)+S(323)=S(314) 5.262620e-05 4.712 0.400

699.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+3.9	+4.7	+5.3

H298 (kcal/mol) = -85.89
S298 (cal/mol*K) = -44.54
G298 (kcal/mol) = -72.61

! Template reaction: R_Recombination ! Flux pairs: CH2FO(326), S(314); C4F8(157), S(314); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 2.0 ! Ea raised from -4.0 to 0.0 kJ/mol. CH2FO(326)+C4F8(157)=S(314) 5.262620e-05 4.712 0.000

700.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

H298 (kcal/mol) = -98.70
S298 (cal/mol*K) = -32.35
G298 (kcal/mol) = -89.05

! Template reaction: R_Recombination ! Flux pairs: S(350), S(314); H(3), S(314); ! Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO- ! inRing_N-2BrCClFHNO->O_N-2CHN->N_2CH->C_Ext-2C-R_3R!H->F_Ext-2C-R_4R!H->C_Ext-4C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_5CF->C ! Ea raised from -0.2 to 0.0 kJ/mol. H(3)+S(350)=S(314) 1.000000e+13 0.000 0.000

701.

⇔

1,2_XY_interchange

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-17.9	-2.3	+2.9	+5.5

H298 (kcal/mol) = -7.08
S298 (cal/mol*K) = -0.80
G298 (kcal/mol) = -6.84

! Template reaction: 1,2_XY_interchange ! Flux pairs: S(314), S(351); ! Exact match found for rate rule [OF] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,2_XY_interchange S(314)=S(351) 2.000000e+13 0.000 71.463

702.

⇔

1,3_Insertion_ROR

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-20.2	-7.2	-2.7	-0.3

H298 (kcal/mol) = -107.98
S298 (cal/mol*K) = -39.85
G298 (kcal/mol) = -96.10

! Template reaction: 1,3_Insertion_ROR ! Flux pairs: C5HF8(352), S(314); OF(330), S(314); ! Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/monosub;H_OH] ! Euclidian distance = 1.0 ! family: 1,3_Insertion_ROR OF(330)+C5HF8(352)=S(314) 2.860451e+02 2.818 55.400

703.

⇔

1,3_Insertion_ROR

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-34.4	-16.0	-9.6	-6.2

H298 (kcal/mol) = -21.37
S298 (cal/mol*K) = -39.51
G298 (kcal/mol) = -9.60

! Template reaction: 1,3_Insertion_ROR ! Flux pairs: CHFCF2(55), S(314); S(353), S(314); ! Estimated using template [Cd_Cd;R_OH] for rate rule [Cd/disub_Cd/monosub;R_OH] ! Euclidian distance = 1.0 ! family: 1,3_Insertion_ROR CHFCF2(55)+S(353)=S(314) 1.790000e-05 3.970 78.700

704.

⇔

Birad_R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

H298 (kcal/mol) = -103.54
S298 (cal/mol*K) = -29.40
G298 (kcal/mol) = -94.78

! Template reaction: Birad_R_Recombination ! Flux pairs: F(37), S(314); S(354), S(314); ! Estimated using template [H/Val7_rad;Birad] for rate rule [Val7_rad;Birad] ! Euclidian distance = 1.0 ! family: Birad_R_Recombination F(37)+S(354)=S(314) 1.000000e+13 0.000 0.000

705.

⇔

Birad_R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.6	+7.6

H298 (kcal/mol) = -108.08
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -96.14

! Template reaction: Birad_R_Recombination ! Flux pairs: S(324), S(314); CF2(168), S(314); ! Estimated using template [Y_rad;Birad] for rate rule [C_ter_rad;Birad] ! Euclidian distance = 2.0 ! family: Birad_R_Recombination CF2(168)+S(324)=S(314) 2.044948e+12 0.382 -0.415

706.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-11.3	-3.1	-0.2	+1.3

H298 (kcal/mol) = -11.82
S298 (cal/mol*K) = -35.13
G298 (kcal/mol) = -1.35

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(355), S(314); HF(38), S(314); ! Estimated from node HF_N-3COCdCddCtO2d->Ct_N-3CdO2d->Cd_N-4COCdCddCtO2d->Cdd HF(38)+S(355)=S(314) 1.091560e+05 1.865 35.280

707.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.5	+3.6	+4.2	+4.6

Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(6.89458,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -125.71
S298 (cal/mol*K) = -38.14
G298 (kcal/mol) = -114.34

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(356), S(314); F2(78), S(314); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(356)=S(314) 1.186544e+02 2.636 1.648

708.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.5	+4.1	+4.5

H298 (kcal/mol) = -116.29
S298 (cal/mol*K) = -34.67
G298 (kcal/mol) = -105.95

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(357), S(314); F2(78), S(314); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(357)=S(314) 1.186544e+02 2.636 2.408

709.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+3.6	+4.2	+4.6

H298 (kcal/mol) = -124.99
S298 (cal/mol*K) = -34.62
G298 (kcal/mol) = -114.67

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(358), S(314); F2(78), S(314); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(358)=S(314) 1.186544e+02 2.636 1.700

710.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-16.6	-5.8	-2.2	-0.3

H298 (kcal/mol) = -15.66
S298 (cal/mol*K) = -33.21
G298 (kcal/mol) = -5.76

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(359), S(314); HF(38), S(314); ! Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R HF(38)+S(359)=S(314) 4.141110e+06 1.297 47.286

712.

⇔

halocarbene_recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.1	+7.2	+7.3

H298 (kcal/mol) = -101.82
S298 (cal/mol*K) = -31.60
G298 (kcal/mol) = -92.41

! Template reaction: halocarbene_recombination ! Flux pairs: F(37), S(314); S(305), S(314); ! Estimated from node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F F(37)+S(305)=S(314) 5.185060e+11 0.472 0.000

713.

⇔

halocarbene_recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.3	+6.6	+6.9	+7.0

H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39

! Template reaction: halocarbene_recombination ! Flux pairs: S(324), S(314); CF2(43), S(314); ! Estimated from node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl CF2(43)+S(324)=S(314) 7.867230e+08 1.250 0.000 DUPLICATE

716.

⇔

intra_halogen_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-10.1	+0.9	+5.0	+7.1

H298 (kcal/mol) = -19.91
S298 (cal/mol*K) = -0.02
G298 (kcal/mol) = -19.90

! Template reaction: intra_halogen_migration ! Flux pairs: S(314), S(362); ! Estimated from node R3F ! Multiplied by reaction path degeneracy 2.0 S(314)=S(362) 1.861606e-02 4.168 44.973

717.

⇔

intra_halogen_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-12.8	-0.1	+4.4	+6.8

Arrhenius(A=(0.00726632,'s^-1'), n=4.43046, Ea=(216.083,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R4F_Ext-3R!H-R',), comment="""Estimated from node R4F_Ext-3R!H-R Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -12.97
S298 (cal/mol*K) = -0.23
G298 (kcal/mol) = -12.90

! Template reaction: intra_halogen_migration ! Flux pairs: S(314), S(363); ! Estimated from node R4F_Ext-3R!H-R ! Multiplied by reaction path degeneracy 2.0 S(314)=S(363) 7.266320e-03 4.430 51.645

718.

⇔

intra_halogen_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-2.9	+5.0	+7.7	+9.0

H298 (kcal/mol) = -16.28
S298 (cal/mol*K) = -0.29
G298 (kcal/mol) = -16.20

! Template reaction: intra_halogen_migration ! Flux pairs: S(314), S(364); ! Estimated from node R2F_Ext-1R!H-R_4R!H->C ! Multiplied by reaction path degeneracy 2.0 S(314)=S(364) 2.015260e+12 0.188 35.865

719.

⇔

intra_halogen_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-7.6	+1.7	+4.9	+6.5

Arrhenius(A=(1.64853e+07,'s^-1'), n=1.15307, Ea=(171.422,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R5nF',), comment="""Estimated from node R5nF""")

H298 (kcal/mol) = -13.36
S298 (cal/mol*K) = -0.24
G298 (kcal/mol) = -13.29

! Template reaction: intra_halogen_migration ! Flux pairs: S(314), S(365); ! Estimated from node R5nF S(314)=S(365) 1.648530e+07 1.153 40.971

720.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.2	+6.3	+6.9	+7.3

H298 (kcal/mol) = -18.11
S298 (cal/mol*K) = 3.56
G298 (kcal/mol) = -19.17

! Template reaction: H_Abstraction ! Flux pairs: OH(6), H2O(2); S(366), S(314); ! Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS- ! R_N-4BrCFNOS->S_Sp-5R!H-4BrCFNO_3BrHINO->O_Ext-1CNO-R_N-6R!H->O_Ext-1CNO-R_Ext-4BrCFNO-R_5R!H->F_N-8R!H->Cl_N-8BrFO->O_Ext-4BrCFNO-R_N-8BrF->Br OH(6)+S(366)=H2O(2)+S(314) 1.080790e+02 3.435 0.242

721.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-33.1	-13.8	-7.1	-3.6

H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(360); S(367), S(360); ! Estimated from node CC_N-2Br1sCl1sF1sHI1s->H ! Multiplied by reaction path degeneracy 2.0 CF2(43)+S(367)=S(360) 4.455820e-01 3.599 83.460 DUPLICATE

722.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-4.7	+2.3	+3.6	+3.8

Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(212.579,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -66.34
S298 (cal/mol*K) = -38.46
G298 (kcal/mol) = -54.88

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C3HF5(368), S(360); S(369), S(360); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 S(369)+C3HF5(368)=S(360) 1.051407e+60 -13.541 50.808

723.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-3.7	+2.8	+4.0	+4.0

Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(202.79,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -72.37
S298 (cal/mol*K) = -39.17
G298 (kcal/mol) = -60.70

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C2HF3(370), S(360); S(371), S(360); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 C2HF3(370)+S(371)=S(360) 1.051407e+60 -13.541 48.468

724.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-11.7	-3.1	+0.1	+1.9

Arrhenius(A=(6.68018e-11,'m^3/(mol*s)'), n=4.72997, Ea=(136.322,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s',), comment="""Estimated from node CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s""")

H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(360); S(367), S(360); ! Estimated from node CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s CF2(43)+S(367)=S(360) 6.680180e-05 4.730 32.582 DUPLICATE

725.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-13.0	-3.5	-0.0	+1.8

Arrhenius(A=(1.4885e-05,'m^3/(mol*s)'), n=3.30609, Ea=(163.519,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s',), comment="""Estimated from node CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -77.31
S298 (cal/mol*K) = -37.81
G298 (kcal/mol) = -66.04

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CHF(40), S(360); S(372), S(360); ! Estimated from node CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s ! Multiplied by reaction path degeneracy 3.0 CHF(40)+S(372)=S(360) 1.488495e+01 3.306 39.082

726.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.4	+4.6	+5.8	+6.5

Arrhenius(A=(18.3,'m^3/(mol*s)'), n=1.99, Ea=(50.1788,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_N-2R!H->N_N-1R!H->N_N-2COS->O_N-2CS-inRing_1COS->O_2CS->C_Ext-2C-R_Ext-2C-R_Ext-4R!H-R_N-Sp-6R!H=4R!H',), comment="""Estimated from node Root_3R->H_N-2R!H->N_N-1R!H->N_N-2COS->O_N-2CS-inRing_1COS->O_2CS->C_Ext-2C-R_Ext-2C-R_Ext-4R!H-R_N-Sp-6R!H=4R!H""")

H298 (kcal/mol) = -22.11
S298 (cal/mol*K) = -20.74
G298 (kcal/mol) = -15.93

! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(373), S(360); H(3), S(360); ! Estimated from node Root_3R->H_N-2R!H->N_N-1R!H->N_N-2COS->O_N-2CS-inRing_1COS->O_2CS->C_Ext-2C-R_Ext-2C-R_Ext-4R!H-R_N-Sp-6R!H=4R!H H(3)+S(373)=S(360) 1.830000e+07 1.990 11.993

727.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.6	+4.4	+5.3	+5.8

Arrhenius(A=(1.575e+07,'m^3/(mol*s)'), n=3.11585e-09, Ea=(53.6989,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F',), comment="""Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F""")

H298 (kcal/mol) = -53.07
S298 (cal/mol*K) = -24.67
G298 (kcal/mol) = -45.72

! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(374), S(360); F(37), S(360); ! Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F F(37)+S(374)=S(360) 1.575000e+13 0.000 12.834

728.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.6	+2.9	+3.5	+4.0

Arrhenius(A=(3.00196e-07,'m^3/(mol*s)'), n=3.22539, Ea=(5.63972,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.6344808260200242, var=1.3100047285217136, Tref=1000.0, N=132, data_mean=0.0, correlation='Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_Ext-3R-R_Ext-1R!H-R_N-8R!H-inRing_Ext-1R!H-R',), comment="""Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_Ext-3R-R_Ext-1R!H-R_N-8R!H-inRing_Ext-1R!H-R""")

H298 (kcal/mol) = -34.55
S298 (cal/mol*K) = -39.25
G298 (kcal/mol) = -22.86

! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(375), S(360); C3HF6(376), S(360); ! Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_Ext-3R-R_Ext-1R!H-R_N-8R!H-inRing_Ext-1R!H-R S(375)+C3HF6(376)=S(360) 3.001960e-01 3.225 1.348

729.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -103.70
S298 (cal/mol*K) = -37.90
G298 (kcal/mol) = -92.40

! Template reaction: R_Recombination ! Flux pairs: S(377), S(360); F(37), S(360); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -24.9 to 0.0 kJ/mol. F(37)+S(377)=S(360) 2.631310e-05 4.712 0.000

730.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -104.35
S298 (cal/mol*K) = -38.43
G298 (kcal/mol) = -92.90

! Template reaction: R_Recombination ! Flux pairs: S(378), S(360); F(37), S(360); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -25.6 to 0.0 kJ/mol. F(37)+S(378)=S(360) 2.631310e-05 4.712 0.000

731.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -109.43
S298 (cal/mol*K) = -37.95
G298 (kcal/mol) = -98.12

! Template reaction: R_Recombination ! Flux pairs: S(379), S(360); F(37), S(360); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -31.0 to 0.0 kJ/mol. F(37)+S(379)=S(360) 2.631310e-05 4.712 0.000

732.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -111.33
S298 (cal/mol*K) = -36.38
G298 (kcal/mol) = -100.49

! Template reaction: R_Recombination ! Flux pairs: S(380), S(360); F(37), S(360); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -32.9 to 0.0 kJ/mol. F(37)+S(380)=S(360) 2.631310e-05 4.712 0.000

733.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.4	+7.5	+7.5

H298 (kcal/mol) = -106.04
S298 (cal/mol*K) = -27.93
G298 (kcal/mol) = -97.71

! Template reaction: R_Recombination ! Flux pairs: H(3), S(360); S(381), S(360); ! Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl_3BrCFINOPSSi->C H(3)+S(381)=S(360) 2.210370e+12 0.350 0.000

734.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -84.01
S298 (cal/mol*K) = -48.17
G298 (kcal/mol) = -69.65

! Template reaction: R_Recombination ! Flux pairs: S(382), S(360); C2HF4(69), S(360); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -1.7 to 0.0 kJ/mol. C2HF4(69)+S(382)=S(360) 2.631310e-05 4.712 0.000

735.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -84.23
S298 (cal/mol*K) = -45.64
G298 (kcal/mol) = -70.63

! Template reaction: R_Recombination ! Flux pairs: S(383), S(360); C3HF6(376), S(360); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -2.0 to 0.0 kJ/mol. S(383)+C3HF6(376)=S(360) 2.631310e-05 4.712 0.000

736.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -87.29
S298 (cal/mol*K) = -46.16
G298 (kcal/mol) = -73.54

! Template reaction: R_Recombination ! Flux pairs: S(384), S(360); CHF2(82), S(360); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -5.8 to 0.0 kJ/mol. CHF2(82)+S(384)=S(360) 2.631310e-05 4.712 0.000

737.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

H298 (kcal/mol) = -100.65
S298 (cal/mol*K) = -29.85
G298 (kcal/mol) = -91.75

! Template reaction: R_Recombination ! Flux pairs: S(350), S(360); H(3), S(360); ! Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO- ! inRing_N-2BrCClFHNO->O_N-2CHN->N_2CH->C_Ext-2C-R_3R!H->F_Ext-2C-R_4R!H->C_Ext-4C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_5CF->C ! Ea raised from -1.0 to 0.0 kJ/mol. H(3)+S(350)=S(360) 1.000000e+13 0.000 0.000

738.

⇔

1,2_shiftC

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-4.6	+4.0	+7.0	+8.5

Arrhenius(A=(1.33e+08,'s^-1'), n=1.36, Ea=(157.318,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [cCs(-R!HR!H)CJ;CsJ;C] Euclidian distance = 0 family: 1,2_shiftC""")

H298 (kcal/mol) = -4.36
S298 (cal/mol*K) = -2.89
G298 (kcal/mol) = -3.50

! Template reaction: 1,2_shiftC ! Flux pairs: S(360), S(385); ! Estimated using an average for rate rule [cCs(-R!HR!H)CJ;CsJ;C] ! Euclidian distance = 0 ! family: 1,2_shiftC S(360)=S(385) 1.330000e+08 1.360 37.600

739.

⇔

Birad_R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

H298 (kcal/mol) = -131.49
S298 (cal/mol*K) = -28.56
G298 (kcal/mol) = -122.98

! Template reaction: Birad_R_Recombination ! Flux pairs: F(37), S(360); S(386), S(360); ! Estimated using template [H/Val7_rad;Birad] for rate rule [Val7_rad;Birad] ! Euclidian distance = 1.0 ! family: Birad_R_Recombination F(37)+S(386)=S(360) 1.000000e+13 0.000 0.000

740.

⇔

Birad_R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.4	+7.6	+7.7	+7.8

Arrhenius(A=(43772.1,'m^3/(mol*s)'), n=0.920148, Ea=(-2.95992,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;Birad] for rate rule [O_pri_rad;Birad] Euclidian distance = 1.0 family: Birad_R_Recombination""")

H298 (kcal/mol) = -97.17
S298 (cal/mol*K) = -30.20
G298 (kcal/mol) = -88.17

! Template reaction: Birad_R_Recombination ! Flux pairs: OH(6), S(360); C5HF9(387), S(360); ! Estimated using template [O_rad;Birad] for rate rule [O_pri_rad;Birad] ! Euclidian distance = 1.0 ! family: Birad_R_Recombination OH(6)+C5HF9(387)=S(360) 4.377214e+10 0.920 -0.707

741.

⇔

Birad_R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.6	+7.6

H298 (kcal/mol) = -103.16
S298 (cal/mol*K) = -37.37
G298 (kcal/mol) = -92.02

! Template reaction: Birad_R_Recombination ! Flux pairs: C4HF8(252), S(360); CHFO(388), S(360); ! Estimated using template [Y_rad;Birad] for rate rule [C_ter_rad;Birad] ! Euclidian distance = 2.0 ! family: Birad_R_Recombination CHFO(388)+C4HF8(252)=S(360) 2.044948e+12 0.382 -0.415

742.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.5	+3.7	+4.2	+4.6

Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(6.23295,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -128.01
S298 (cal/mol*K) = -36.58
G298 (kcal/mol) = -117.11

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(389), S(360); F2(78), S(360); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(389)=S(360) 1.186544e+02 2.636 1.490

743.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+3.4	+4.0	+4.5

Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(11.977,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -111.57
S298 (cal/mol*K) = -30.91
G298 (kcal/mol) = -102.36

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(390), S(360); F2(78), S(360); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(390)=S(360) 1.186544e+02 2.636 2.863

744.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.5	+3.6	+4.2	+4.6

Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(6.62317,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -126.63
S298 (cal/mol*K) = -36.94
G298 (kcal/mol) = -115.62

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(391), S(360); F2(78), S(360); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(391)=S(360) 1.186544e+02 2.636 1.583

745.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-16.2	-5.7	-2.0	-0.2

Arrhenius(A=(4.14111,'m^3/(mol*s)'), n=1.29695, Ea=(194.652,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R',), comment="""Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R""")

H298 (kcal/mol) = -17.33
S298 (cal/mol*K) = -34.47
G298 (kcal/mol) = -7.06

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(392), S(360); HF(38), S(360); ! Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R HF(38)+S(392)=S(360) 4.141110e+06 1.297 46.523

746.

⇔

halocarbene_recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.6	+6.8	+7.0	+7.1

Arrhenius(A=(37018.9,'m^3/(mol*s)'), n=0.7539, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_N-3BrCClFINOPSSi->F_N-3CClO->C',), comment="""Estimated from node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_N-3BrCClFINOPSSi->F_N-3CClO->C""")

H298 (kcal/mol) = -95.46
S298 (cal/mol*K) = -32.40
G298 (kcal/mol) = -85.80

! Template reaction: halocarbene_recombination ! Flux pairs: OH(6), S(360); C5HF9(393), S(360); ! Estimated from node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_N-3BrCClFINOPSSi->F_N-3CClO->C OH(6)+C5HF9(393)=S(360) 3.701890e+10 0.754 0.000

747.

⇔

halocarbene_recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.3	+6.6	+6.9	+7.0

H298 (kcal/mol) = -60.03
S298 (cal/mol*K) = -13.95
G298 (kcal/mol) = -55.87

! Template reaction: halocarbene_recombination ! Flux pairs: C4HF8(252), S(360); CHFO(394), S(360); ! Estimated from node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl CHFO(394)+C4HF8(252)=S(360) 7.867230e+08 1.250 0.000

749.

⇔

intra_halogen_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-11.2	+0.4	+4.6	+6.9

Arrhenius(A=(0.0186161,'s^-1'), n=4.16824, Ea=(198.255,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R3F',), comment="""Estimated from node R3F Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -14.61
S298 (cal/mol*K) = -0.43
G298 (kcal/mol) = -14.48

! Template reaction: intra_halogen_migration ! Flux pairs: S(360), S(395); ! Estimated from node R3F ! Multiplied by reaction path degeneracy 2.0 S(360)=S(395) 1.861606e-02 4.168 47.384

750.

⇔

intra_halogen_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-13.6	-0.5	+4.1	+6.6

Arrhenius(A=(0.00726632,'s^-1'), n=4.43046, Ea=(224.031,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R4F_Ext-3R!H-R',), comment="""Estimated from node R4F_Ext-3R!H-R Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -8.95
S298 (cal/mol*K) = 0.10
G298 (kcal/mol) = -8.98

! Template reaction: intra_halogen_migration ! Flux pairs: S(360), S(396); ! Estimated from node R4F_Ext-3R!H-R ! Multiplied by reaction path degeneracy 2.0 S(360)=S(396) 7.266320e-03 4.430 53.545

751.

⇔

intra_halogen_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-4.2	+4.4	+7.2	+8.7

Arrhenius(A=(2.01526e+12,'s^-1'), n=0.18834, Ea=(162.798,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R2F_Ext-1R!H-R_4R!H->C',), comment="""Estimated from node R2F_Ext-1R!H-R_4R!H->C Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -9.61
S298 (cal/mol*K) = -0.43
G298 (kcal/mol) = -9.48

! Template reaction: intra_halogen_migration ! Flux pairs: S(360), S(397); ! Estimated from node R2F_Ext-1R!H-R_4R!H->C ! Multiplied by reaction path degeneracy 2.0 S(360)=S(397) 2.015260e+12 0.188 38.910

752.

⇔

intra_halogen_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-9.6	+0.8	+4.4	+6.3

Arrhenius(A=(3.29706e+07,'s^-1'), n=1.15307, Ea=(194.12,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R5nF',), comment="""Estimated from node R5nF Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -1.97
S298 (cal/mol*K) = -1.96
G298 (kcal/mol) = -1.39

! Template reaction: intra_halogen_migration ! Flux pairs: S(360), S(398); ! Estimated from node R5nF ! Multiplied by reaction path degeneracy 2.0 S(360)=S(398) 3.297060e+07 1.153 46.396

753.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.3	+5.3	+5.5	+5.5

Arrhenius(A=(9.77195e+12,'m^3/(mol*s)'), n=-2.00721, Ea=(31.7257,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.8199953006318086, var=26.716084822081505, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS-R_N-4BrCFNOS->S_Sp-5R!H-4BrCFNO_3BrHINO->O_Ext-1CNO-R_6R!H->O_Ext-4BrCFNO-R',), comment="""Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS-R_N-4BrCFNOS->S_Sp-5R!H-4BrCFNO_3BrHINO->O_Ext-1CNO-R_6R!H->O_Ext-4BrCFNO-R""")

H298 (kcal/mol) = -20.07
S298 (cal/mol*K) = 6.06
G298 (kcal/mol) = -21.87

! Template reaction: H_Abstraction ! Flux pairs: OH(6), H2O(2); S(366), S(360); ! Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS- ! R_N-4BrCFNOS->S_Sp-5R!H-4BrCFNO_3BrHINO->O_Ext-1CNO-R_6R!H->O_Ext-4BrCFNO-R OH(6)+S(366)=H2O(2)+S(360) 9.771950e+18 -2.007 7.583

754.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-33.4	-14.1	-7.4	-3.9

H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(191); S(154), S(191); ! Estimated from node CC_N-2Br1sCl1sF1sHI1s->H CF2(43)+S(154)=S(191) 2.227910e-01 3.599 83.460 DUPLICATE

755.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-4.4	+2.5	+3.7	+3.8

Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(209.591,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -68.17
S298 (cal/mol*K) = -40.94
G298 (kcal/mol) = -55.97

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(137), S(191); C3F6(190), S(191); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 S(137)+C3F6(190)=S(191) 1.051407e+60 -13.541 50.094

756.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.8	+6.6	+6.5	+5.9

Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(130.578,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -122.53
S298 (cal/mol*K) = -14.35
G298 (kcal/mol) = -118.25

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C4F6(399), S(191); S(260), S(191); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 S(260)+C4F6(399)=S(191) 1.051407e+60 -13.541 31.209

757.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-7.6	+0.8	+2.6	+2.9

Arrhenius(A=(7.00938e+53,'m^3/(mol*s)'), n=-13.541, Ea=(237.987,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(191); S(154), S(191); ! Estimated from node Root ! Multiplied by reaction path degeneracy 2.0 CF2(43)+S(154)=S(191) 7.009380e+59 -13.541 56.880 DUPLICATE

758.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-12.1	-1.6	+0.8	+1.6

H298 (kcal/mol) = -29.03
S298 (cal/mol*K) = -60.77
G298 (kcal/mol) = -10.92

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C5F8(400), S(191); FHO3S(261), S(191); ! Estimated from node Root FHO3S(261)+C5F8(400)=S(191) 3.504690e+59 -13.541 66.575

759.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.8	+3.8	+4.7	+4.6

Arrhenius(A=(1.40188e+54,'m^3/(mol*s)'), n=-13.541, Ea=(185.357,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 4.0""")

H298 (kcal/mol) = -83.50
S298 (cal/mol*K) = -39.87
G298 (kcal/mol) = -71.62

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(135), S(191); CF2CF2(61), S(191); ! Estimated from node Root ! Multiplied by reaction path degeneracy 4.0 CF2CF2(61)+S(135)=S(191) 1.401876e+60 -13.541 44.301

760.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-4.8	+2.3	+3.6	+3.8

Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(212.828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -66.19
S298 (cal/mol*K) = -37.86
G298 (kcal/mol) = -54.91

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C3F4(270), S(191); S(134), S(191); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 S(134)+C3F4(270)=S(191) 1.051407e+60 -13.541 50.867

761.

⇔

1,4_Cyclic_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [RJJ] for rate rule [R7JJ] Euclidian distance = 1.0 family: 1,4_Cyclic_birad_scission""")

H298 (kcal/mol) = -92.69
S298 (cal/mol*K) = -23.92
G298 (kcal/mol) = -85.56

! Template reaction: 1,4_Cyclic_birad_scission ! Flux pairs: S(401), S(191); ! Estimated using template [RJJ] for rate rule [R7JJ] ! Euclidian distance = 1.0 ! family: 1,4_Cyclic_birad_scission S(401)=S(191) 1.000000e+13 0.000 0.000

762.

⇔

Intra_Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+10.7	+12.0	+12.5	+12.8

H298 (kcal/mol) = -245.07
S298 (cal/mol*K) = 18.23
G298 (kcal/mol) = -250.51

! Template reaction: Intra_Disproportionation ! Flux pairs: S(402), S(191); ! Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Intra_Disproportionation S(402)=S(191) 5.847000e+11 0.486 5.464

763.

⇔

Intra_Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+8.9	+9.4	+9.6

Arrhenius(A=(6.37831e+09,'s^-1'), n=0.137, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6;Y_rad;XH_Rrad] for rate rule [R6radExo;Y_rad;XH_Rrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Intra_Disproportionation""")

H298 (kcal/mol) = -32.65
S298 (cal/mol*K) = -8.30
G298 (kcal/mol) = -30.17

! Template reaction: Intra_Disproportionation ! Flux pairs: S(403), S(191); ! Estimated using template [R6;Y_rad;XH_Rrad] for rate rule [R6radExo;Y_rad;XH_Rrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Intra_Disproportionation S(403)=S(191) 6.378313e+09 0.137 5.969

764.

⇔

Intra_Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+8.9	+9.4	+9.6

Arrhenius(A=(6.37831e+09,'s^-1'), n=0.137, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R7;Y_rad;XH_Rrad] for rate rule [R7radEndo;Y_rad;XH_Rrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Intra_Disproportionation""")

H298 (kcal/mol) = -30.69
S298 (cal/mol*K) = -10.22
G298 (kcal/mol) = -27.64

! Template reaction: Intra_Disproportionation ! Flux pairs: S(404), S(191); ! Estimated using template [R7;Y_rad;XH_Rrad] for rate rule [R7radEndo;Y_rad;XH_Rrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Intra_Disproportionation S(404)=S(191) 6.378313e+09 0.137 5.969

765.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.2	+7.2	+7.2	+7.2

H298 (kcal/mol) = -83.60
S298 (cal/mol*K) = -46.77
G298 (kcal/mol) = -69.66

! Template reaction: R_Recombination ! Flux pairs: OH(6), S(191); S(405), S(191); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_N-2R->C OH(6)+S(405)=S(191) 1.570000e+13 0.000 0.000

767.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+4.2	+4.8	+5.1

H298 (kcal/mol) = -60.07
S298 (cal/mol*K) = -41.32
G298 (kcal/mol) = -47.76

! Template reaction: R_Recombination ! Flux pairs: S(406), S(191); F(37), S(191); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(406)=S(191) 1.000000e+12 0.000 8.247

768.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.8	+5.9	+5.9	+5.9

Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(2.34802,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")

H298 (kcal/mol) = -108.70
S298 (cal/mol*K) = -37.90
G298 (kcal/mol) = -97.40

! Template reaction: R_Recombination ! Flux pairs: S(407), S(191); F(37), S(191); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(407)=S(191) 1.000000e+12 0.000 0.561

769.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.2	+5.6	+5.7	+5.8

Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(7.66393,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")

H298 (kcal/mol) = -96.30
S298 (cal/mol*K) = -33.64
G298 (kcal/mol) = -86.27

! Template reaction: R_Recombination ! Flux pairs: S(220), S(191); F(37), S(191); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(220)=S(191) 1.000000e+12 0.000 1.832

770.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+9.0	+8.9	+8.8	+8.8

H298 (kcal/mol) = -118.74
S298 (cal/mol*K) = -39.13
G298 (kcal/mol) = -107.08

! Template reaction: R_Recombination ! Flux pairs: S(408), S(191); F(37), S(191); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_Ext-5R!H-R F(37)+S(408)=S(191) 1.528870e+16 -0.421 0.000

771.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+6.0	+6.0	+6.0

H298 (kcal/mol) = -125.36
S298 (cal/mol*K) = -35.32
G298 (kcal/mol) = -114.83

! Template reaction: R_Recombination ! Flux pairs: S(409), S(191); F(37), S(191); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(409)=S(191) 1.000000e+12 0.000 0.000

772.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.8	+7.9	+7.9	+8.0

H298 (kcal/mol) = -79.78
S298 (cal/mol*K) = -30.08
G298 (kcal/mol) = -70.82

! Template reaction: R_Recombination ! Flux pairs: H(3), S(191); S(410), S(191); ! Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl ! Multiplied by reaction path degeneracy 3.0 H(3)+S(410)=S(191) 6.217290e+12 0.360 0.000

773.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -88.03
S298 (cal/mol*K) = -28.02
G298 (kcal/mol) = -79.68

! Template reaction: R_Recombination ! Flux pairs: S(162), S(191); C4F7(183), S(191); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -6.7 to 0.0 kJ/mol. S(162)+C4F7(183)=S(191) 2.631310e-05 4.712 0.000

774.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+3.9	+4.7	+5.3

H298 (kcal/mol) = -83.40
S298 (cal/mol*K) = -46.63
G298 (kcal/mol) = -69.50

! Template reaction: R_Recombination ! Flux pairs: S(150), S(191); C3F5(228), S(191); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 2.0 ! Ea raised from -0.9 to 0.0 kJ/mol. S(150)+C3F5(228)=S(191) 5.262620e-05 4.712 0.000

775.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -107.14
S298 (cal/mol*K) = -46.33
G298 (kcal/mol) = -93.33

! Template reaction: R_Recombination ! Flux pairs: S(148), S(191); C2F3(297), S(191); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -28.6 to 0.0 kJ/mol. C2F3(297)+S(148)=S(191) 2.631310e-05 4.712 0.000

776.

⇔

Singlet_Carbene_Intra_Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.4	+7.0	+9.2	+10.3

Arrhenius(A=(5.73099e+10,'s^-1'), n=0.827, Ea=(120.215,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CCY',), comment="""Estimated from node CCY Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -56.09
S298 (cal/mol*K) = -20.60
G298 (kcal/mol) = -49.95

! Template reaction: Singlet_Carbene_Intra_Disproportionation ! Flux pairs: S(411), S(191); ! Estimated from node CCY ! Multiplied by reaction path degeneracy 3.0 S(411)=S(191) 5.730990e+10 0.827 28.732

777.

⇔

1,3_sigmatropic_rearrangement

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-8.8	+2.3	+6.0	+7.9

H298 (kcal/mol) = -53.70
S298 (cal/mol*K) = 13.62
G298 (kcal/mol) = -57.76

! Template reaction: 1,3_sigmatropic_rearrangement ! Flux pairs: S(412), S(191); ! Estimated from node F S(412)=S(191) 8.889520e+10 0.725 49.724

778.

⇔

1,3_sigmatropic_rearrangement

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.3	+6.4	+8.9	+10.0

H298 (kcal/mol) = -38.05
S298 (cal/mol*K) = 15.84
G298 (kcal/mol) = -42.77

! Template reaction: 1,3_sigmatropic_rearrangement ! Flux pairs: S(413), S(191); ! Estimated from node Root S(413)=S(191) 4.627090e+20 -1.976 37.958

779.

⇔

1,3_sigmatropic_rearrangement

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-15.5	-0.7	+4.2	+6.7

Arrhenius(A=(7.45932e+11,'s^-1'), n=0.63878, Ea=(278.279,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='F_Ext-2R!H-R',), comment="""Estimated from node F_Ext-2R!H-R Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -14.99
S298 (cal/mol*K) = -0.99
G298 (kcal/mol) = -14.69

! Template reaction: 1,3_sigmatropic_rearrangement ! Flux pairs: S(191), S(269); ! Estimated from node F_Ext-2R!H-R ! Multiplied by reaction path degeneracy 2.0 S(191)=S(269) 7.459320e+11 0.639 66.510

780.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.9	+1.9	+3.1	+3.8

H298 (kcal/mol) = -70.32
S298 (cal/mol*K) = -67.11
G298 (kcal/mol) = -50.32

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(414), S(191); F2(78), S(191); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(414)=S(191) 1.186544e+02 2.636 9.372

781.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+3.6	+4.2	+4.6

Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(7.24093,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -124.56
S298 (cal/mol*K) = -35.46
G298 (kcal/mol) = -113.99

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(415), S(191); F2(78), S(191); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(415)=S(191) 1.186544e+02 2.636 1.731

782.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.7	+3.7	+4.3	+4.6

Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(5.16583,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -132.07
S298 (cal/mol*K) = -37.88
G298 (kcal/mol) = -120.79

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(416), S(191); F2(78), S(191); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(416)=S(191) 1.186544e+02 2.636 1.235

783.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.2	+4.0	+4.4	+4.8

H298 (kcal/mol) = -145.05
S298 (cal/mol*K) = -37.44
G298 (kcal/mol) = -133.90

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(417), S(191); F2(78), S(191); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(417)=S(191) 1.186544e+02 2.636 0.000

784.

⇔

halocarbene_recombination_double

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+6.5	+6.0	+5.6

Arrhenius(A=(3.1e+24,'cm^3/(mol*s)'), n=-3.8, Ea=(11.8407,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 1 used for CF Exact match found for rate rule [CF] Euclidian distance = 0 family: halocarbene_recombination_double""")

H298 (kcal/mol) = -100.36
S298 (cal/mol*K) = -43.24
G298 (kcal/mol) = -87.48

! Template reaction: halocarbene_recombination_double ! Flux pairs: CF2(43), S(191); S(131), S(191); ! From training reaction 1 used for CF ! Exact match found for rate rule [CF] ! Euclidian distance = 0 ! family: halocarbene_recombination_double CF2(43)+S(131)=S(191) 3.100000e+24 -3.800 2.830

785.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.9	+7.2	+7.3

H298 (kcal/mol) = -257.63
S298 (cal/mol*K) = 18.29
G298 (kcal/mol) = -263.08

! Template reaction: Disproportionation ! Flux pairs: OH(6), H2O(2); S(418), S(191); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N OH(6)+S(418)=H2O(2)+S(191) 1.088930e+09 1.298 0.000

786.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+7.3	+7.5	+7.7

H298 (kcal/mol) = -147.92
S298 (cal/mol*K) = -38.63
G298 (kcal/mol) = -136.40

! Template reaction: Disproportionation ! Flux pairs: S(419), S(191); OH(6), H2O(2); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_1R!H->O_N-4BrClFHO->Cl ! Multiplied by reaction path degeneracy 2.0 OH(6)+S(419)=H2O(2)+S(191) 7.349640e+08 1.465 0.000

787.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.3	+6.8	+7.0	+7.1

Arrhenius(A=(2.2e+07,'m^3/(mol*s)'), n=4.7343e-08, Ea=(10.0836,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN-R_Ext-2R!H-R',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN-R_Ext-2R!H-R""")

H298 (kcal/mol) = -71.63
S298 (cal/mol*K) = -4.51
G298 (kcal/mol) = -70.28

! Template reaction: Disproportionation ! Flux pairs: S(420), S(191); OH(6), H2O(2); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN- ! R_Ext-2R!H-R OH(6)+S(420)=H2O(2)+S(191) 2.200000e+13 0.000 2.410

788.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.2	+6.8	+7.0	+7.1

Arrhenius(A=(2.2e+07,'m^3/(mol*s)'), n=4.7343e-08, Ea=(11.1392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN-R_Ext-2R!H-R',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN-R_Ext-2R!H-R""")

H298 (kcal/mol) = -69.67
S298 (cal/mol*K) = -6.44
G298 (kcal/mol) = -67.75

! Template reaction: Disproportionation ! Flux pairs: S(421), S(191); OH(6), H2O(2); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN- ! R_Ext-2R!H-R OH(6)+S(421)=H2O(2)+S(191) 2.200000e+13 0.000 2.662

789.

⇔

1,3_Insertion_ROR

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-19.9	-6.9	-2.4	+0.0

Arrhenius(A=(0.00057209,'m^3/(mol*s)'), n=2.81783, Ea=(231.794,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/disub;H_OH] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: 1,3_Insertion_ROR""")

H298 (kcal/mol) = -34.90
S298 (cal/mol*K) = -35.46
G298 (kcal/mol) = -24.33

! Template reaction: 1,3_Insertion_ROR ! Flux pairs: H2O(2), S(422); S(191), S(422); ! Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/disub;H_OH] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,3_Insertion_ROR H2O(2)+S(191)=S(422) 5.720901e+02 2.818 55.400

790.

⇔

1,3_Insertion_ROR

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-19.9	-6.9	-2.4	+0.0

H298 (kcal/mol) = -33.44
S298 (cal/mol*K) = -36.10
G298 (kcal/mol) = -22.68

! Template reaction: 1,3_Insertion_ROR ! Flux pairs: H2O(2), S(328); S(191), S(328); ! Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/disub;H_OH] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,3_Insertion_ROR H2O(2)+S(191)=S(328) 5.720901e+02 2.818 55.400

791.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-7.8	+0.5	+2.3	+2.6

Arrhenius(A=(3.50469e+53,'m^3/(mol*s)'), n=-13.541, Ea=(237.403,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root""")

H298 (kcal/mol) = -51.67
S298 (cal/mol*K) = -40.99
G298 (kcal/mol) = -39.45

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C5F9(254); C4F7(183), C5F9(254); ! Estimated from node Root CF2(43)+C4F7(183)=C5F9(254) 3.504690e+59 -13.541 56.741 DUPLICATE

792.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-5.0	+2.2	+3.5	+3.7

Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(215.191,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -64.76
S298 (cal/mol*K) = -38.21
G298 (kcal/mol) = -53.37

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C3F4(270), C5F9(254); C2F5(153), C5F9(254); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 C2F5(153)+C3F4(270)=C5F9(254) 1.051407e+60 -13.541 51.432

793.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.0	+4.7	+5.7	+6.1

Arrhenius(A=(3.15e+07,'m^3/(mol*s)'), n=3.11585e-09, Ea=(52.9838,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F',), comment="""Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -53.70
S298 (cal/mol*K) = -26.78
G298 (kcal/mol) = -45.72

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C5F8(423), C5F9(254); F(37), C5F9(254); ! Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F ! Multiplied by reaction path degeneracy 2.0 F(37)+C5F8(423)=C5F9(254) 3.150000e+13 0.000 12.663

794.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.7	+3.3	+4.0	+4.5

Arrhenius(A=(4.08988e-06,'m^3/(mol*s)'), n=3.07967, Ea=(11.3034,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.7340384221107014, var=0.9914550480851396, Tref=1000.0, N=40, data_mean=0.0, correlation='Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_Ext-3R-R_Ext-1R!H-R_N-8R!H-inRing_Ext-1R!H-R_Sp-5R!H=4R!H_Ext-2R!H-R',), comment="""Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_Ext-3R-R_Ext-1R!H-R_N-8R!H-inRing_Ext-1R!H-R_Sp-5R!H=4R!H_Ext-2R!H-R Multiplied by reaction path degeneracy 4.0""")

H298 (kcal/mol) = -33.10
S298 (cal/mol*K) = -36.12
G298 (kcal/mol) = -22.34

! Template reaction: R_Addition_MultipleBond ! Flux pairs: CF2CF2(61), C5F9(254); C3F5(228), C5F9(254); ! Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_Ext-3R-R_Ext-1R!H-R_N-8R!H-inRing_Ext-1R!H-R_Sp-5R!H=4R!H_Ext-2R!H-R ! Multiplied by reaction path degeneracy 4.0 CF2CF2(61)+C3F5(228)=C5F9(254) 4.089880e+00 3.080 2.702

795.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -108.29
S298 (cal/mol*K) = -38.74
G298 (kcal/mol) = -96.75

! Template reaction: R_Recombination ! Flux pairs: C5F8(424), C5F9(254); F(37), C5F9(254); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -29.8 to 0.0 kJ/mol. F(37)+C5F8(424)=C5F9(254) 2.631310e-05 4.712 0.000

796.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -96.30
S298 (cal/mol*K) = -33.64
G298 (kcal/mol) = -86.27

! Template reaction: R_Recombination ! Flux pairs: C5F8(255), C5F9(254); F(37), C5F9(254); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -16.6 to 0.0 kJ/mol. F(37)+C5F8(255)=C5F9(254) 2.631310e-05 4.712 0.000

797.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -118.74
S298 (cal/mol*K) = -39.13
G298 (kcal/mol) = -107.08

! Template reaction: R_Recombination ! Flux pairs: C5F8(425), C5F9(254); F(37), C5F9(254); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -40.3 to 0.0 kJ/mol. F(37)+C5F8(425)=C5F9(254) 2.631310e-05 4.712 0.000

798.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -125.36
S298 (cal/mol*K) = -35.32
G298 (kcal/mol) = -114.83

! Template reaction: R_Recombination ! Flux pairs: C5F8(426), C5F9(254); F(37), C5F9(254); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -46.4 to 0.0 kJ/mol. F(37)+C5F8(426)=C5F9(254) 2.631310e-05 4.712 0.000

799.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+4.0	+4.9	+5.5

Arrhenius(A=(1.05252e-10,'m^3/(mol*s)'), n=4.71246, Ea=(3.19171,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Multiplied by reaction path degeneracy 4.0""")

H298 (kcal/mol) = -80.23
S298 (cal/mol*K) = -46.58
G298 (kcal/mol) = -66.35

! Template reaction: R_Recombination ! Flux pairs: C3F5(228), C5F9(254); C2F4(164), C5F9(254); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 4.0 C2F4(164)+C3F5(228)=C5F9(254) 1.052524e-04 4.712 0.763

800.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+3.9	+4.7	+5.3

H298 (kcal/mol) = -101.65
S298 (cal/mol*K) = -46.18
G298 (kcal/mol) = -87.89

! Template reaction: R_Recombination ! Flux pairs: C2F3(297), C5F9(254); C3F6(163), C5F9(254); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 2.0 ! Ea raised from -22.6 to 0.0 kJ/mol. C2F3(297)+C3F6(163)=C5F9(254) 5.262620e-05 4.712 0.000

801.

⇔

1,3_sigmatropic_rearrangement

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-15.5	-0.8	+4.2	+6.7

Arrhenius(A=(7.45932e+11,'s^-1'), n=0.63878, Ea=(278.765,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='F_Ext-2R!H-R',), comment="""Estimated from node F_Ext-2R!H-R Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -14.74
S298 (cal/mol*K) = -0.88
G298 (kcal/mol) = -14.48

! Template reaction: 1,3_sigmatropic_rearrangement ! Flux pairs: C5F9(254), C5F9(276); ! Estimated from node F_Ext-2R!H-R ! Multiplied by reaction path degeneracy 2.0 C5F9(254)=C5F9(276) 7.459320e+11 0.639 66.626

802.

⇔

Birad_R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

H298 (kcal/mol) = -103.54
S298 (cal/mol*K) = -29.40
G298 (kcal/mol) = -94.78

! Template reaction: Birad_R_Recombination ! Flux pairs: F(37), C5F9(254); C5F8(427), C5F9(254); ! Estimated using template [H/Val7_rad;Birad] for rate rule [Val7_rad;Birad] ! Euclidian distance = 1.0 ! family: Birad_R_Recombination F(37)+C5F8(427)=C5F9(254) 1.000000e+13 0.000 0.000

803.

⇔

Birad_R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.6	+7.6

H298 (kcal/mol) = -108.42
S298 (cal/mol*K) = -40.99
G298 (kcal/mol) = -96.20

! Template reaction: Birad_R_Recombination ! Flux pairs: C4F7(183), C5F9(254); CF2(168), C5F9(254); ! Estimated using template [Y_rad;Birad] for rate rule [C_ter_rad;Birad] ! Euclidian distance = 2.0 ! family: Birad_R_Recombination CF2(168)+C4F7(183)=C5F9(254) 2.044948e+12 0.382 -0.415

804.

⇔

Intra_R_Add_Endocyclic

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.9	+6.9	+8.3	+9.0

Arrhenius(A=(3.74093e+09,'s^-1'), n=0.423881, Ea=(74.6273,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R5_CsCs_RR_D;doublebond_intra;radadd_intra_cs] Euclidian distance = 0 family: Intra_R_Add_Endocyclic""")

H298 (kcal/mol) = -38.28
S298 (cal/mol*K) = -9.20
G298 (kcal/mol) = -35.54

! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: C5F9(254), C5F9(299); ! Estimated using an average for rate rule [R5_CsCs_RR_D;doublebond_intra;radadd_intra_cs] ! Euclidian distance = 0 ! family: Intra_R_Add_Endocyclic C5F9(254)=C5F9(299) 3.740934e+09 0.424 17.836

806.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.6	+3.9	+4.5	+4.9

Arrhenius(A=(0.000237309,'m^3/(mol*s)'), n=2.63647, Ea=(8.27809,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 4.0""")

H298 (kcal/mol) = -121.33
S298 (cal/mol*K) = -34.87
G298 (kcal/mol) = -110.93

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C5F7(429), C5F9(254); F2(78), C5F9(254); ! Estimated from node YY ! Multiplied by reaction path degeneracy 4.0 F2(78)+C5F7(429)=C5F9(254) 2.373088e+02 2.636 1.979

807.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.7	+3.7	+4.3	+4.6

Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(5.1051,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -132.32
S298 (cal/mol*K) = -37.99
G298 (kcal/mol) = -121.00

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C5F7(430), C5F9(254); F2(78), C5F9(254); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C5F7(430)=C5F9(254) 1.186544e+02 2.636 1.220

808.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.2	+4.0	+4.4	+4.8

H298 (kcal/mol) = -145.05
S298 (cal/mol*K) = -37.44
G298 (kcal/mol) = -133.90

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C5F7(431), C5F9(254); F2(78), C5F9(254); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C5F7(431)=C5F9(254) 1.186544e+02 2.636 0.000

809.

⇔

halocarbene_recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.1	+7.2	+7.3

H298 (kcal/mol) = -101.82
S298 (cal/mol*K) = -31.60
G298 (kcal/mol) = -92.41

! Template reaction: halocarbene_recombination ! Flux pairs: F(37), C5F9(254); C5F8(400), C5F9(254); ! Estimated from node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F F(37)+C5F8(400)=C5F9(254) 5.185060e+11 0.472 0.000

810.

⇔

halocarbene_recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.3	+6.6	+6.9	+7.0

H298 (kcal/mol) = -51.67
S298 (cal/mol*K) = -40.99
G298 (kcal/mol) = -39.45

! Template reaction: halocarbene_recombination ! Flux pairs: C4F7(183), C5F9(254); CF2(43), C5F9(254); ! Estimated from node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl CF2(43)+C4F7(183)=C5F9(254) 7.867230e+08 1.250 0.000 DUPLICATE

811.

⇔

intra_halogen_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-8.7	+1.7	+5.4	+7.5

Arrhenius(A=(0.0186161,'s^-1'), n=4.16824, Ea=(174.606,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R3F',), comment="""Estimated from node R3F Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -27.31
S298 (cal/mol*K) = -4.28
G298 (kcal/mol) = -26.03

! Template reaction: intra_halogen_migration ! Flux pairs: C5F9(254), C5F9(277); ! Estimated from node R3F ! Multiplied by reaction path degeneracy 2.0 C5F9(254)=C5F9(277) 1.861606e-02 4.168 41.732

812.

⇔

intra_halogen_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-3.6	+4.7	+7.4	+8.8

Arrhenius(A=(2.01526e+12,'s^-1'), n=0.18834, Ea=(156.809,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R2F_Ext-1R!H-R_4R!H->C',), comment="""Estimated from node R2F_Ext-1R!H-R_4R!H->C Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -12.70
S298 (cal/mol*K) = -0.52
G298 (kcal/mol) = -12.55

! Template reaction: intra_halogen_migration ! Flux pairs: C5F9(254), C5F9(432); ! Estimated from node R2F_Ext-1R!H-R_4R!H->C ! Multiplied by reaction path degeneracy 2.0 C5F9(254)=C5F9(432) 2.015260e+12 0.188 37.478

813.

⇔

intra_halogen_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-14.8	-1.3	+3.5	+6.1

Arrhenius(A=(0.00363316,'s^-1'), n=4.43046, Ea=(233.052,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R4F_Ext-3R!H-R',), comment="""Estimated from node R4F_Ext-3R!H-R""")

H298 (kcal/mol) = -4.50
S298 (cal/mol*K) = 0.63
G298 (kcal/mol) = -4.69

! Template reaction: intra_halogen_migration ! Flux pairs: C5F9(254), C5F9(433); ! Estimated from node R4F_Ext-3R!H-R C5F9(254)=C5F9(433) 3.633160e-03 4.430 55.701

814.

⇔

intra_halogen_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-9.4	+1.0	+4.6	+6.4

Arrhenius(A=(4.94559e+07,'s^-1'), n=1.15307, Ea=(193.812,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R5nF',), comment="""Estimated from node R5nF Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -2.12
S298 (cal/mol*K) = 3.18
G298 (kcal/mol) = -3.07

! Template reaction: intra_halogen_migration ! Flux pairs: C5F9(434), C5F9(254); ! Estimated from node R5nF ! Multiplied by reaction path degeneracy 3.0 C5F9(434)=C5F9(254) 4.945590e+07 1.153 46.322

815.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.3	+6.8	+7.0	+7.1

H298 (kcal/mol) = -71.63
S298 (cal/mol*K) = -4.51
G298 (kcal/mol) = -70.28

! Template reaction: Disproportionation ! Flux pairs: OH(6), H2O(2); C5HF9(435), C5F9(254); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN- ! R_Ext-2R!H-R OH(6)+C5HF9(435)=H2O(2)+C5F9(254) 2.200000e+13 0.000 2.410

816.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.2	+6.8	+7.0	+7.1

H298 (kcal/mol) = -69.67
S298 (cal/mol*K) = -6.44
G298 (kcal/mol) = -67.75

! Template reaction: Disproportionation ! Flux pairs: C5HF9(436), C5F9(254); OH(6), H2O(2); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN- ! R_Ext-2R!H-R OH(6)+C5HF9(436)=H2O(2)+C5F9(254) 2.200000e+13 0.000 2.662

817.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.2	+6.3	+6.9	+7.3

H298 (kcal/mol) = -18.11
S298 (cal/mol*K) = 3.56
G298 (kcal/mol) = -19.17

! Template reaction: H_Abstraction ! Flux pairs: OH(6), H2O(2); C5HF9(437), C5F9(254); ! Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS- ! R_N-4BrCFNOS->S_Sp-5R!H-4BrCFNO_3BrHINO->O_Ext-1CNO-R_N-6R!H->O_Ext-1CNO-R_Ext-4BrCFNO-R_5R!H->F_N-8R!H->Cl_N-8BrFO->O_Ext-4BrCFNO-R_N-8BrF->Br OH(6)+C5HF9(437)=H2O(2)+C5F9(254) 1.080790e+02 3.435 0.242

818.

⇔

1,3_Insertion_ROR

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-19.9	-6.9	-2.4	+0.0

H298 (kcal/mol) = -34.90
S298 (cal/mol*K) = -35.46
G298 (kcal/mol) = -24.33

! Template reaction: 1,3_Insertion_ROR ! Flux pairs: H2O(2), S(438); C5F9(254), S(438); ! Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/disub;H_OH] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,3_Insertion_ROR H2O(2)+C5F9(254)=S(438) 5.720901e+02 2.818 55.400

819.

⇔

1,3_Insertion_ROR

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-19.9	-6.9	-2.4	+0.0

H298 (kcal/mol) = -33.44
S298 (cal/mol*K) = -36.10
G298 (kcal/mol) = -22.68

! Template reaction: 1,3_Insertion_ROR ! Flux pairs: H2O(2), S(351); C5F9(254), S(351); ! Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/disub;H_OH] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,3_Insertion_ROR H2O(2)+C5F9(254)=S(351) 5.720901e+02 2.818 55.400

820.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-17.3	-8.3	-3.0	+0.8

Arrhenius(A=(4.02282e-99,'m^3/(mol*s)'), n=30.0383, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.6620854538738407, var=85.54837375342689, Tref=1000.0, N=3, data_mean=0.0, correlation='CC',), comment="""Estimated from node CC Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -83.55
S298 (cal/mol*K) = -43.09
G298 (kcal/mol) = -70.71

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C5F9(428); C4F7(439), C5F9(428); ! Estimated from node CC ! Multiplied by reaction path degeneracy 3.0 CF2(43)+C4F7(439)=C5F9(428) 4.022820e-93 30.038 0.000

821.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.5	+4.3	+5.3	+5.8

Arrhenius(A=(1.575e+07,'m^3/(mol*s)'), n=3.11585e-09, Ea=(54.8343,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F',), comment="""Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F""")

H298 (kcal/mol) = -52.09
S298 (cal/mol*K) = -22.54
G298 (kcal/mol) = -45.37

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C5F8(440), C5F9(428); F(37), C5F9(428); ! Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F F(37)+C5F8(440)=C5F9(428) 1.575000e+13 0.000 13.106

822.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.2	+7.1	+7.0

Arrhenius(A=(1.17885e+10,'m^3/(mol*s)'), n=-0.943326, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing_Ext-2R-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing_Ext-2R-R""")

H298 (kcal/mol) = -100.65
S298 (cal/mol*K) = -34.63
G298 (kcal/mol) = -90.33

! Template reaction: R_Recombination ! Flux pairs: C5F8(441), C5F9(428); F(37), C5F9(428); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing_Ext-2R-R F(37)+C5F8(441)=C5F9(428) 1.178850e+16 -0.943 0.000

823.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.2	+7.1	+7.0

H298 (kcal/mol) = -114.83
S298 (cal/mol*K) = -38.73
G298 (kcal/mol) = -103.29

! Template reaction: R_Recombination ! Flux pairs: C5F8(442), C5F9(428); F(37), C5F9(428); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing_Ext-2R-R F(37)+C5F8(442)=C5F9(428) 1.178850e+16 -0.943 0.000

824.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.2	+7.1	+7.0

H298 (kcal/mol) = -116.90
S298 (cal/mol*K) = -40.39
G298 (kcal/mol) = -104.86

! Template reaction: R_Recombination ! Flux pairs: C5F8(443), C5F9(428); F(37), C5F9(428); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing_Ext-2R-R F(37)+C5F8(443)=C5F9(428) 1.178850e+16 -0.943 0.000

825.

⇔

1,2_shiftC

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-4.3	+4.3	+7.3	+8.8

Arrhenius(A=(2.66e+08,'s^-1'), n=1.36, Ea=(157.318,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [cCs(-R!HR!H)CJ;CsJ;C] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: 1,2_shiftC""")

H298 (kcal/mol) = -21.68
S298 (cal/mol*K) = -3.70
G298 (kcal/mol) = -20.58

! Template reaction: 1,2_shiftC ! Flux pairs: C5F9(428), C5F9(299); ! Estimated using an average for rate rule [cCs(-R!HR!H)CJ;CsJ;C] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,2_shiftC C5F9(428)=C5F9(299) 2.660000e+08 1.360 37.600

826.

⇔

Birad_R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

H298 (kcal/mol) = -108.78
S298 (cal/mol*K) = -29.12
G298 (kcal/mol) = -100.10

! Template reaction: Birad_R_Recombination ! Flux pairs: F(37), C5F9(428); C5F8(444), C5F9(428); ! Estimated using template [H/Val7_rad;Birad] for rate rule [Val7_rad;Birad] ! Euclidian distance = 1.0 ! family: Birad_R_Recombination F(37)+C5F8(444)=C5F9(428) 1.000000e+13 0.000 0.000

827.

⇔

Birad_R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.6	+7.6

H298 (kcal/mol) = -112.30
S298 (cal/mol*K) = -39.13
G298 (kcal/mol) = -100.64

! Template reaction: Birad_R_Recombination ! Flux pairs: C4F7(445), C5F9(428); CF2(168), C5F9(428); ! Estimated using template [Y_rad;Birad] for rate rule [C_ter_rad;Birad] ! Euclidian distance = 2.0 ! family: Birad_R_Recombination CF2(168)+C4F7(445)=C5F9(428) 2.044948e+12 0.382 -0.415

828.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.2	+3.5	+4.1	+4.5

Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(9.74303,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -117.17
S298 (cal/mol*K) = -32.63
G298 (kcal/mol) = -107.45

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C5F7(446), C5F9(428); F2(78), C5F9(428); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C5F7(446)=C5F9(428) 1.186544e+02 2.636 2.329

829.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.2	+4.0	+4.4	+4.8

H298 (kcal/mol) = -138.42
S298 (cal/mol*K) = -36.79
G298 (kcal/mol) = -127.46

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C5F7(447), C5F9(428); F2(78), C5F9(428); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C5F7(447)=C5F9(428) 1.186544e+02 2.636 0.000

830.

⇔

halocarbene_recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.1	+7.2	+7.3

H298 (kcal/mol) = -105.93
S298 (cal/mol*K) = -31.23
G298 (kcal/mol) = -96.62

! Template reaction: halocarbene_recombination ! Flux pairs: F(37), C5F9(428); C5F8(448), C5F9(428); ! Estimated from node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F F(37)+C5F8(448)=C5F9(428) 5.185060e+11 0.472 0.000

831.

⇔

halocarbene_recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.3	+6.6	+6.9	+7.0

H298 (kcal/mol) = -55.55
S298 (cal/mol*K) = -39.13
G298 (kcal/mol) = -43.89

! Template reaction: halocarbene_recombination ! Flux pairs: C4F7(445), C5F9(428); CF2(43), C5F9(428); ! Estimated from node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl CF2(43)+C4F7(445)=C5F9(428) 7.867230e+08 1.250 0.000

833.

⇔

intra_halogen_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-13.1	-0.4	+4.2	+6.6

Arrhenius(A=(0.0372321,'s^-1'), n=4.16824, Ea=(219.102,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R3F',), comment="""Estimated from node R3F Multiplied by reaction path degeneracy 4.0""")

H298 (kcal/mol) = -4.12
S298 (cal/mol*K) = 1.30
G298 (kcal/mol) = -4.51

! Template reaction: intra_halogen_migration ! Flux pairs: C5F9(428), C5F9(450); ! Estimated from node R3F ! Multiplied by reaction path degeneracy 4.0 C5F9(428)=C5F9(450) 3.723212e-02 4.168 52.367

834.

⇔

intra_halogen_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-15.4	-1.7	+3.2	+5.8

Arrhenius(A=(0.00110172,'s^-1'), n=4.50663, Ea=(235.154,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R4F_Ext-4R!H-R',), comment="""Estimated from node R4F_Ext-4R!H-R Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -3.32
S298 (cal/mol*K) = -0.93
G298 (kcal/mol) = -3.04

! Template reaction: intra_halogen_migration ! Flux pairs: C5F9(428), C5F9(451); ! Estimated from node R4F_Ext-4R!H-R ! Multiplied by reaction path degeneracy 2.0 C5F9(428)=C5F9(451) 1.101716e-03 4.507 56.203

836.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-33.1	-13.8	-7.1	-3.6

H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(198); S(191), S(198); ! Estimated from node CC_N-2Br1sCl1sF1sHI1s->H ! Multiplied by reaction path degeneracy 2.0 CF2(43)+S(191)=S(198) 4.455820e-01 3.599 83.460 DUPLICATE

837.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.7	+6.5	+6.4	+5.9

H298 (kcal/mol) = -121.62
S298 (cal/mol*K) = -14.63
G298 (kcal/mol) = -117.27

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C5F8(400), S(198); S(260), S(198); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 S(260)+C5F8(400)=S(198) 1.051407e+60 -13.541 31.486

838.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-4.9	+2.2	+3.6	+3.7

Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(214.276,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -65.31
S298 (cal/mol*K) = -40.34
G298 (kcal/mol) = -53.29

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(137), S(198); C4F8(178), S(198); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 S(137)+C4F8(178)=S(198) 1.051407e+60 -13.541 51.213

839.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-4.6	+2.4	+3.7	+3.8

Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(211.067,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -67.26
S298 (cal/mol*K) = -41.21
G298 (kcal/mol) = -54.98

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(135), S(198); C3F6(190), S(198); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 C3F6(190)+S(135)=S(198) 1.051407e+60 -13.541 50.446

840.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-5.1	+2.1	+3.5	+3.7

H298 (kcal/mol) = -64.02
S298 (cal/mol*K) = -40.40
G298 (kcal/mol) = -51.98

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C4F6(399), S(198); S(134), S(198); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 S(134)+C4F6(399)=S(198) 1.051407e+60 -13.541 51.722

841.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-7.6	+0.8	+2.6	+2.9

H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(198); S(191), S(198); ! Estimated from node Root ! Multiplied by reaction path degeneracy 2.0 CF2(43)+S(191)=S(198) 7.009380e+59 -13.541 56.880 DUPLICATE

842.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-12.1	-1.6	+0.8	+1.6

H298 (kcal/mol) = -29.03
S298 (cal/mol*K) = -60.77
G298 (kcal/mol) = -10.92

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C6F10(285), S(198); FHO3S(261), S(198); ! Estimated from node Root FHO3S(261)+C6F10(285)=S(198) 3.504690e+59 -13.541 66.575

844.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-4.7	+2.3	+3.6	+3.8

Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(212.226,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -66.56
S298 (cal/mol*K) = -37.28
G298 (kcal/mol) = -55.45

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C3F4(270), S(198); S(130), S(198); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 C3F4(270)+S(130)=S(198) 1.051407e+60 -13.541 50.723

845.

⇔

Intra_Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+10.7	+12.0	+12.5	+12.8

H298 (kcal/mol) = -245.07
S298 (cal/mol*K) = 18.23
G298 (kcal/mol) = -250.51

! Template reaction: Intra_Disproportionation ! Flux pairs: S(453), S(198); ! Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Intra_Disproportionation S(453)=S(198) 5.847000e+11 0.486 5.464

846.

⇔

Intra_Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+8.9	+9.4	+9.6

Arrhenius(A=(6.37831e+09,'s^-1'), n=0.137, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R7;Y_rad;XH_Rrad] for rate rule [R7radExo;Y_rad;XH_Rrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Intra_Disproportionation""")

H298 (kcal/mol) = -32.65
S298 (cal/mol*K) = -8.30
G298 (kcal/mol) = -30.17

! Template reaction: Intra_Disproportionation ! Flux pairs: S(454), S(198); ! Estimated using template [R7;Y_rad;XH_Rrad] for rate rule [R7radExo;Y_rad;XH_Rrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Intra_Disproportionation S(454)=S(198) 6.378313e+09 0.137 5.969

847.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.2	+7.2	+7.2	+7.2

H298 (kcal/mol) = -83.60
S298 (cal/mol*K) = -46.77
G298 (kcal/mol) = -69.66

! Template reaction: R_Recombination ! Flux pairs: OH(6), S(198); S(455), S(198); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_N-2R->C OH(6)+S(455)=S(198) 1.570000e+13 0.000 0.000

849.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+4.2	+4.8	+5.1

H298 (kcal/mol) = -60.07
S298 (cal/mol*K) = -41.32
G298 (kcal/mol) = -47.76

! Template reaction: R_Recombination ! Flux pairs: S(457), S(198); F(37), S(198); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(457)=S(198) 1.000000e+12 0.000 8.247

850.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.6	+5.8	+5.9	+5.9

H298 (kcal/mol) = -103.70
S298 (cal/mol*K) = -37.90
G298 (kcal/mol) = -92.40

! Template reaction: R_Recombination ! Flux pairs: S(458), S(198); F(37), S(198); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(458)=S(198) 1.000000e+12 0.000 1.025

851.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.6	+5.8	+5.9	+5.9

H298 (kcal/mol) = -103.70
S298 (cal/mol*K) = -37.90
G298 (kcal/mol) = -92.40

! Template reaction: R_Recombination ! Flux pairs: S(459), S(198); F(37), S(198); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(459)=S(198) 1.000000e+12 0.000 1.025

852.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.2	+5.6	+5.7	+5.8

H298 (kcal/mol) = -96.30
S298 (cal/mol*K) = -33.64
G298 (kcal/mol) = -86.27

! Template reaction: R_Recombination ! Flux pairs: S(460), S(198); F(37), S(198); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(460)=S(198) 1.000000e+12 0.000 1.832

853.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+9.0	+8.9	+8.8	+8.8

H298 (kcal/mol) = -118.74
S298 (cal/mol*K) = -39.13
G298 (kcal/mol) = -107.08

! Template reaction: R_Recombination ! Flux pairs: S(461), S(198); F(37), S(198); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_Ext-5R!H-R F(37)+S(461)=S(198) 1.528870e+16 -0.421 0.000

854.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+6.0	+6.0	+6.0

H298 (kcal/mol) = -125.36
S298 (cal/mol*K) = -35.32
G298 (kcal/mol) = -114.83

! Template reaction: R_Recombination ! Flux pairs: S(462), S(198); F(37), S(198); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(462)=S(198) 1.000000e+12 0.000 0.000

855.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.8	+7.9	+7.9	+8.0

H298 (kcal/mol) = -79.78
S298 (cal/mol*K) = -30.08
G298 (kcal/mol) = -70.82

! Template reaction: R_Recombination ! Flux pairs: H(3), S(198); S(463), S(198); ! Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl ! Multiplied by reaction path degeneracy 3.0 H(3)+S(463)=S(198) 6.217290e+12 0.360 0.000

856.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -85.10
S298 (cal/mol*K) = -48.14
G298 (kcal/mol) = -70.75

! Template reaction: R_Recombination ! Flux pairs: S(150), S(198); C4F7(183), S(198); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -3.1 to 0.0 kJ/mol. S(150)+C4F7(183)=S(198) 2.631310e-05 4.712 0.000

857.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -87.70
S298 (cal/mol*K) = -27.11
G298 (kcal/mol) = -79.62

! Template reaction: R_Recombination ! Flux pairs: S(162), S(198); C5F9(254), S(198); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -6.3 to 0.0 kJ/mol. S(162)+C5F9(254)=S(198) 2.631310e-05 4.712 0.000

858.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+3.9	+4.7	+5.3

H298 (kcal/mol) = -83.53
S298 (cal/mol*K) = -46.42
G298 (kcal/mol) = -69.70

! Template reaction: R_Recombination ! Flux pairs: S(148), S(198); C3F5(228), S(198); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 2.0 ! Ea raised from -1.1 to 0.0 kJ/mol. C3F5(228)+S(148)=S(198) 5.262620e-05 4.712 0.000

859.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -107.14
S298 (cal/mol*K) = -46.33
G298 (kcal/mol) = -93.33

! Template reaction: R_Recombination ! Flux pairs: S(144), S(198); C2F3(297), S(198); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -28.6 to 0.0 kJ/mol. C2F3(297)+S(144)=S(198) 2.631310e-05 4.712 0.000

860.

⇔

Singlet_Carbene_Intra_Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.4	+7.0	+9.2	+10.3

H298 (kcal/mol) = -56.09
S298 (cal/mol*K) = -20.60
G298 (kcal/mol) = -49.95

! Template reaction: Singlet_Carbene_Intra_Disproportionation ! Flux pairs: S(464), S(198); ! Estimated from node CCY ! Multiplied by reaction path degeneracy 3.0 S(464)=S(198) 5.730990e+10 0.827 28.732

861.

⇔

1,3_sigmatropic_rearrangement

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-8.8	+2.3	+6.0	+7.9

H298 (kcal/mol) = -53.70
S298 (cal/mol*K) = 13.62
G298 (kcal/mol) = -57.76

! Template reaction: 1,3_sigmatropic_rearrangement ! Flux pairs: S(465), S(198); ! Estimated from node F S(465)=S(198) 8.889520e+10 0.725 49.724

862.

⇔

1,3_sigmatropic_rearrangement

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.3	+6.4	+8.9	+10.0

H298 (kcal/mol) = -38.05
S298 (cal/mol*K) = 15.84
G298 (kcal/mol) = -42.77

! Template reaction: 1,3_sigmatropic_rearrangement ! Flux pairs: S(466), S(198); ! Estimated from node Root S(466)=S(198) 4.627090e+20 -1.976 37.958

863.

⇔

1,3_sigmatropic_rearrangement

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-15.5	-0.7	+4.2	+6.7

H298 (kcal/mol) = -14.99
S298 (cal/mol*K) = -0.99
G298 (kcal/mol) = -14.69

! Template reaction: 1,3_sigmatropic_rearrangement ! Flux pairs: S(198), S(467); ! Estimated from node F_Ext-2R!H-R ! Multiplied by reaction path degeneracy 2.0 S(198)=S(467) 7.459320e+11 0.639 66.510

864.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.3	+3.5	+4.1	+4.6

H298 (kcal/mol) = -120.10
S298 (cal/mol*K) = -36.95
G298 (kcal/mol) = -109.09

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(468), S(198); F2(78), S(198); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(468)=S(198) 1.186544e+02 2.636 2.078

865.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.0	+1.9	+3.1	+3.7

H298 (kcal/mol) = -69.42
S298 (cal/mol*K) = -67.39
G298 (kcal/mol) = -49.34

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(469), S(198); F2(78), S(198); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(469)=S(198) 1.186544e+02 2.636 9.573

866.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+3.6	+4.2	+4.6

Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(7.52132,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -123.66
S298 (cal/mol*K) = -35.74
G298 (kcal/mol) = -113.01

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(470), S(198); F2(78), S(198); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(470)=S(198) 1.186544e+02 2.636 1.798

867.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.7	+3.7	+4.3	+4.6

H298 (kcal/mol) = -132.07
S298 (cal/mol*K) = -37.88
G298 (kcal/mol) = -120.79

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(471), S(198); F2(78), S(198); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(471)=S(198) 1.186544e+02 2.636 1.235

868.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.2	+4.0	+4.4	+4.8

H298 (kcal/mol) = -145.05
S298 (cal/mol*K) = -37.44
G298 (kcal/mol) = -133.90

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(472), S(198); F2(78), S(198); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(472)=S(198) 1.186544e+02 2.636 0.000

869.

⇔

halocarbene_recombination_double

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+6.5	+6.0	+5.6

H298 (kcal/mol) = -100.36
S298 (cal/mol*K) = -43.24
G298 (kcal/mol) = -87.48

! Template reaction: halocarbene_recombination_double ! Flux pairs: CF2(43), S(198); S(125), S(198); ! From training reaction 1 used for CF ! Exact match found for rate rule [CF] ! Euclidian distance = 0 ! family: halocarbene_recombination_double CF2(43)+S(125)=S(198) 3.100000e+24 -3.800 2.830

870.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.9	+7.2	+7.3

H298 (kcal/mol) = -257.63
S298 (cal/mol*K) = 18.29
G298 (kcal/mol) = -263.08

! Template reaction: Disproportionation ! Flux pairs: OH(6), H2O(2); S(473), S(198); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N OH(6)+S(473)=H2O(2)+S(198) 1.088930e+09 1.298 0.000

871.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+7.3	+7.5	+7.7

H298 (kcal/mol) = -147.92
S298 (cal/mol*K) = -38.63
G298 (kcal/mol) = -136.40

! Template reaction: Disproportionation ! Flux pairs: S(474), S(198); OH(6), H2O(2); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_1R!H->O_N-4BrClFHO->Cl ! Multiplied by reaction path degeneracy 2.0 OH(6)+S(474)=H2O(2)+S(198) 7.349640e+08 1.465 0.000

872.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.3	+6.8	+7.0	+7.1

H298 (kcal/mol) = -71.63
S298 (cal/mol*K) = -4.51
G298 (kcal/mol) = -70.28

! Template reaction: Disproportionation ! Flux pairs: S(475), S(198); OH(6), H2O(2); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN- ! R_Ext-2R!H-R OH(6)+S(475)=H2O(2)+S(198) 2.200000e+13 0.000 2.410

873.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.2	+6.8	+7.0	+7.1

H298 (kcal/mol) = -69.67
S298 (cal/mol*K) = -6.44
G298 (kcal/mol) = -67.75

! Template reaction: Disproportionation ! Flux pairs: S(476), S(198); OH(6), H2O(2); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN- ! R_Ext-2R!H-R OH(6)+S(476)=H2O(2)+S(198) 2.200000e+13 0.000 2.662

874.

⇔

1,3_Insertion_ROR

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-19.9	-6.9	-2.4	+0.0

H298 (kcal/mol) = -34.90
S298 (cal/mol*K) = -35.46
G298 (kcal/mol) = -24.33

! Template reaction: 1,3_Insertion_ROR ! Flux pairs: H2O(2), S(477); S(198), S(477); ! Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/disub;H_OH] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,3_Insertion_ROR H2O(2)+S(198)=S(477) 5.720901e+02 2.818 55.400

875.

⇔

1,3_Insertion_ROR

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-19.9	-6.9	-2.4	+0.0

H298 (kcal/mol) = -33.44
S298 (cal/mol*K) = -36.10
G298 (kcal/mol) = -22.68

! Template reaction: 1,3_Insertion_ROR ! Flux pairs: H2O(2), S(478); S(198), S(478); ! Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/disub;H_OH] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,3_Insertion_ROR H2O(2)+S(198)=S(478) 5.720901e+02 2.818 55.400

876.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-33.4	-14.1	-7.4	-3.9

H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C6F11(456); C5F9(254), C6F11(456); ! Estimated from node CC_N-2Br1sCl1sF1sHI1s->H CF2(43)+C5F9(254)=C6F11(456) 2.227910e-01 3.599 83.460 DUPLICATE

877.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-5.4	+2.0	+3.4	+3.6

H298 (kcal/mol) = -62.59
S298 (cal/mol*K) = -40.75
G298 (kcal/mol) = -50.45

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C4F6(399), C6F11(456); C2F5(153), C6F11(456); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 C2F5(153)+C4F6(399)=C6F11(456) 1.051407e+60 -13.541 52.291

878.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-7.9	+0.5	+2.2	+2.6

H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C6F11(456); C5F9(254), C6F11(456); ! Estimated from node Root CF2(43)+C5F9(254)=C6F11(456) 3.504690e+59 -13.541 56.880 DUPLICATE

879.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-5.5	+1.9	+3.3	+3.6

Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(220.258,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -61.71
S298 (cal/mol*K) = -38.22
G298 (kcal/mol) = -50.32

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C3F4(270), C6F11(456); C3F7(147), C6F11(456); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 C3F4(270)+C3F7(147)=C6F11(456) 1.051407e+60 -13.541 52.643

880.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+4.7	+5.6	+6.1

Arrhenius(A=(3.15e+07,'m^3/(mol*s)'), n=3.11585e-09, Ea=(54.02,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F',), comment="""Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -52.79
S298 (cal/mol*K) = -27.06
G298 (kcal/mol) = -44.73

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C6F10(479), C6F11(456); F(37), C6F11(456); ! Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F ! Multiplied by reaction path degeneracy 2.0 F(37)+C6F10(479)=C6F11(456) 3.150000e+13 0.000 12.911

882.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -103.70
S298 (cal/mol*K) = -37.90
G298 (kcal/mol) = -92.40

! Template reaction: R_Recombination ! Flux pairs: C6F10(480), C6F11(456); F(37), C6F11(456); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -24.9 to 0.0 kJ/mol. F(37)+C6F10(480)=C6F11(456) 2.631310e-05 4.712 0.000

883.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -103.94
S298 (cal/mol*K) = -39.27
G298 (kcal/mol) = -92.24

! Template reaction: R_Recombination ! Flux pairs: C6F10(481), C6F11(456); F(37), C6F11(456); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -25.2 to 0.0 kJ/mol. F(37)+C6F10(481)=C6F11(456) 2.631310e-05 4.712 0.000

884.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -96.30
S298 (cal/mol*K) = -33.64
G298 (kcal/mol) = -86.27

! Template reaction: R_Recombination ! Flux pairs: C6F10(482), C6F11(456); F(37), C6F11(456); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -16.6 to 0.0 kJ/mol. F(37)+C6F10(482)=C6F11(456) 2.631310e-05 4.712 0.000

885.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -118.74
S298 (cal/mol*K) = -39.13
G298 (kcal/mol) = -107.08

! Template reaction: R_Recombination ! Flux pairs: C6F10(483), C6F11(456); F(37), C6F11(456); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -40.3 to 0.0 kJ/mol. F(37)+C6F10(483)=C6F11(456) 2.631310e-05 4.712 0.000

886.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -125.36
S298 (cal/mol*K) = -35.32
G298 (kcal/mol) = -114.83

! Template reaction: R_Recombination ! Flux pairs: C6F10(484), C6F11(456); F(37), C6F11(456); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -46.4 to 0.0 kJ/mol. F(37)+C6F10(484)=C6F11(456) 2.631310e-05 4.712 0.000

887.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.8	+4.8	+5.4

Arrhenius(A=(1.05252e-10,'m^3/(mol*s)'), n=4.71246, Ea=(6.06261,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Multiplied by reaction path degeneracy 4.0""")

H298 (kcal/mol) = -78.05
S298 (cal/mol*K) = -46.26
G298 (kcal/mol) = -64.26

! Template reaction: R_Recombination ! Flux pairs: C3F5(228), C6F11(456); C3F6(163), C6F11(456); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 4.0 C3F5(228)+C3F6(163)=C6F11(456) 1.052524e-04 4.712 1.449

888.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.3	+3.8	+4.7	+5.3

Arrhenius(A=(5.26262e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0.981659,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -81.93
S298 (cal/mol*K) = -48.08
G298 (kcal/mol) = -67.60

! Template reaction: R_Recombination ! Flux pairs: C4F7(183), C6F11(456); C2F4(164), C6F11(456); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 2.0 C2F4(164)+C4F7(183)=C6F11(456) 5.262620e-05 4.712 0.235

889.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+3.9	+4.7	+5.3

H298 (kcal/mol) = -100.53
S298 (cal/mol*K) = -45.18
G298 (kcal/mol) = -87.07

! Template reaction: R_Recombination ! Flux pairs: C2F3(297), C6F11(456); C4F8(157), C6F11(456); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 2.0 ! Ea raised from -21.4 to 0.0 kJ/mol. C2F3(297)+C4F8(157)=C6F11(456) 5.262620e-05 4.712 0.000

890.

⇔

1,3_sigmatropic_rearrangement

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-15.5	-0.7	+4.2	+6.7

H298 (kcal/mol) = -14.99
S298 (cal/mol*K) = -0.99
G298 (kcal/mol) = -14.69

! Template reaction: 1,3_sigmatropic_rearrangement ! Flux pairs: C6F11(456), C6F11(485); ! Estimated from node F_Ext-2R!H-R ! Multiplied by reaction path degeneracy 2.0 C6F11(456)=C6F11(485) 7.459320e+11 0.639 66.510

891.

⇔

Birad_R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

H298 (kcal/mol) = -103.54
S298 (cal/mol*K) = -29.40
G298 (kcal/mol) = -94.78

! Template reaction: Birad_R_Recombination ! Flux pairs: F(37), C6F11(456); C6F10(486), C6F11(456); ! Estimated using template [H/Val7_rad;Birad] for rate rule [Val7_rad;Birad] ! Euclidian distance = 1.0 ! family: Birad_R_Recombination F(37)+C6F10(486)=C6F11(456) 1.000000e+13 0.000 0.000

892.

⇔

Birad_R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.6	+7.6

H298 (kcal/mol) = -108.08
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -96.14

! Template reaction: Birad_R_Recombination ! Flux pairs: C5F9(254), C6F11(456); CF2(168), C6F11(456); ! Estimated using template [Y_rad;Birad] for rate rule [C_ter_rad;Birad] ! Euclidian distance = 2.0 ! family: Birad_R_Recombination CF2(168)+C5F9(254)=C6F11(456) 2.044948e+12 0.382 -0.415

893.

⇔

Intra_R_Add_Endocyclic

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.1	+7.8	+8.4	+8.8

Arrhenius(A=(413708,'s^-1'), n=1.15575, Ea=(24.9021,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R6_CsCsCs_RR_D;doublebond_intra;radadd_intra_cs] Euclidian distance = 0 family: Intra_R_Add_Endocyclic""")

H298 (kcal/mol) = -48.63
S298 (cal/mol*K) = -18.41
G298 (kcal/mol) = -43.14

! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: C6F11(456), C6F11(487); ! Estimated using an average for rate rule [R6_CsCsCs_RR_D;doublebond_intra;radadd_intra_cs] ! Euclidian distance = 0 ! family: Intra_R_Add_Endocyclic C6F11(456)=C6F11(487) 4.137076e+05 1.156 5.952

895.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+3.6	+4.2	+4.6

Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(7.44394,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -123.91
S298 (cal/mol*K) = -35.85
G298 (kcal/mol) = -113.22

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C6F9(489), C6F11(456); F2(78), C6F11(456); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C6F9(489)=C6F11(456) 1.186544e+02 2.636 1.779

896.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.5	+4.1	+4.5

H298 (kcal/mol) = -116.29
S298 (cal/mol*K) = -34.67
G298 (kcal/mol) = -105.95

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C6F9(490), C6F11(456); F2(78), C6F11(456); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C6F9(490)=C6F11(456) 1.186544e+02 2.636 2.408

897.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.7	+3.7	+4.3	+4.6

H298 (kcal/mol) = -132.07
S298 (cal/mol*K) = -37.88
G298 (kcal/mol) = -120.79

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C6F9(491), C6F11(456); F2(78), C6F11(456); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C6F9(491)=C6F11(456) 1.186544e+02 2.636 1.235

898.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.2	+4.0	+4.4	+4.8

H298 (kcal/mol) = -145.05
S298 (cal/mol*K) = -37.44
G298 (kcal/mol) = -133.90

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C6F9(492), C6F11(456); F2(78), C6F11(456); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C6F9(492)=C6F11(456) 1.186544e+02 2.636 0.000

899.

⇔

halocarbene_recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.1	+7.2	+7.3

H298 (kcal/mol) = -101.82
S298 (cal/mol*K) = -31.60
G298 (kcal/mol) = -92.41

! Template reaction: halocarbene_recombination ! Flux pairs: F(37), C6F11(456); C6F10(285), C6F11(456); ! Estimated from node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F F(37)+C6F10(285)=C6F11(456) 5.185060e+11 0.472 0.000

900.

⇔

halocarbene_recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.3	+6.6	+6.9	+7.0

H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39

! Template reaction: halocarbene_recombination ! Flux pairs: C5F9(254), C6F11(456); CF2(43), C6F11(456); ! Estimated from node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl CF2(43)+C5F9(254)=C6F11(456) 7.867230e+08 1.250 0.000 DUPLICATE

901.

⇔

intra_halogen_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-10.1	+0.9	+5.0	+7.1

H298 (kcal/mol) = -19.91
S298 (cal/mol*K) = -0.02
G298 (kcal/mol) = -19.90

! Template reaction: intra_halogen_migration ! Flux pairs: C6F11(456), C6F11(493); ! Estimated from node R3F ! Multiplied by reaction path degeneracy 2.0 C6F11(456)=C6F11(493) 1.861606e-02 4.168 44.973

902.

⇔

intra_halogen_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-10.0	+1.2	+5.3	+7.5

Arrhenius(A=(0.00726632,'s^-1'), n=4.43046, Ea=(189.675,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R4F_Ext-3R!H-R',), comment="""Estimated from node R4F_Ext-3R!H-R Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -26.94
S298 (cal/mol*K) = -4.85
G298 (kcal/mol) = -25.49

! Template reaction: intra_halogen_migration ! Flux pairs: C6F11(456), C6F11(494); ! Estimated from node R4F_Ext-3R!H-R ! Multiplied by reaction path degeneracy 2.0 C6F11(456)=C6F11(494) 7.266320e-03 4.430 45.334

903.

⇔

intra_halogen_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-2.9	+5.0	+7.7	+9.0

H298 (kcal/mol) = -16.28
S298 (cal/mol*K) = -0.29
G298 (kcal/mol) = -16.20

! Template reaction: intra_halogen_migration ! Flux pairs: C6F11(456), C6F11(495); ! Estimated from node R2F_Ext-1R!H-R_4R!H->C ! Multiplied by reaction path degeneracy 2.0 C6F11(456)=C6F11(495) 2.015260e+12 0.188 35.865

904.

⇔

intra_halogen_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-9.4	+0.8	+4.3	+6.1

Arrhenius(A=(1.64853e+07,'s^-1'), n=1.15307, Ea=(188.945,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R5nF',), comment="""Estimated from node R5nF""")

H298 (kcal/mol) = -4.50
S298 (cal/mol*K) = 0.63
G298 (kcal/mol) = -4.69

! Template reaction: intra_halogen_migration ! Flux pairs: C6F11(456), C6F11(496); ! Estimated from node R5nF C6F11(456)=C6F11(496) 1.648530e+07 1.153 45.159

905.

⇔

intra_halogen_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-9.4	+1.0	+4.6	+6.4

H298 (kcal/mol) = -2.12
S298 (cal/mol*K) = 3.18
G298 (kcal/mol) = -3.07

! Template reaction: intra_halogen_migration ! Flux pairs: C6F11(497), C6F11(456); ! Estimated from node R5nF ! Multiplied by reaction path degeneracy 3.0 C6F11(497)=C6F11(456) 4.945590e+07 1.153 46.322

906.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.3	+6.8	+7.0	+7.1

H298 (kcal/mol) = -71.63
S298 (cal/mol*K) = -4.51
G298 (kcal/mol) = -70.28

! Template reaction: Disproportionation ! Flux pairs: OH(6), H2O(2); S(498), C6F11(456); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN- ! R_Ext-2R!H-R OH(6)+S(498)=H2O(2)+C6F11(456) 2.200000e+13 0.000 2.410

907.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.2	+6.8	+7.0	+7.1

H298 (kcal/mol) = -69.67
S298 (cal/mol*K) = -6.44
G298 (kcal/mol) = -67.75

! Template reaction: Disproportionation ! Flux pairs: S(499), C6F11(456); OH(6), H2O(2); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN- ! R_Ext-2R!H-R OH(6)+S(499)=H2O(2)+C6F11(456) 2.200000e+13 0.000 2.662

908.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.2	+6.3	+6.9	+7.3

H298 (kcal/mol) = -18.11
S298 (cal/mol*K) = 3.56
G298 (kcal/mol) = -19.17

! Template reaction: H_Abstraction ! Flux pairs: OH(6), H2O(2); S(500), C6F11(456); ! Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS- ! R_N-4BrCFNOS->S_Sp-5R!H-4BrCFNO_3BrHINO->O_Ext-1CNO-R_N-6R!H->O_Ext-1CNO-R_Ext-4BrCFNO-R_5R!H->F_N-8R!H->Cl_N-8BrFO->O_Ext-4BrCFNO-R_N-8BrF->Br OH(6)+S(500)=H2O(2)+C6F11(456) 1.080790e+02 3.435 0.242

909.

⇔

1,3_Insertion_ROR

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-19.9	-6.9	-2.4	+0.0

H298 (kcal/mol) = -34.90
S298 (cal/mol*K) = -35.46
G298 (kcal/mol) = -24.33

! Template reaction: 1,3_Insertion_ROR ! Flux pairs: H2O(2), S(501); C6F11(456), S(501); ! Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/disub;H_OH] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,3_Insertion_ROR H2O(2)+C6F11(456)=S(501) 5.720901e+02 2.818 55.400

910.

⇔

1,3_Insertion_ROR

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-19.9	-6.9	-2.4	+0.0

H298 (kcal/mol) = -33.44
S298 (cal/mol*K) = -36.10
G298 (kcal/mol) = -22.68

! Template reaction: 1,3_Insertion_ROR ! Flux pairs: H2O(2), S(502); C6F11(456), S(502); ! Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/disub;H_OH] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,3_Insertion_ROR H2O(2)+C6F11(456)=S(502) 5.720901e+02 2.818 55.400

911.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-17.2	-8.2	-2.9	+0.9

H298 (kcal/mol) = -76.15
S298 (cal/mol*K) = -44.62
G298 (kcal/mol) = -62.86

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C6F11(488); C5F9(428), C6F11(488); ! Estimated from node CC ! Multiplied by reaction path degeneracy 4.0 CF2(43)+C5F9(428)=C6F11(488) 5.363760e-93 30.038 0.000

912.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.0	+4.1	+5.1	+5.7

Arrhenius(A=(1.575e+07,'m^3/(mol*s)'), n=3.11585e-09, Ea=(58.9779,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F',), comment="""Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F""")

H298 (kcal/mol) = -48.62
S298 (cal/mol*K) = -21.17
G298 (kcal/mol) = -42.31

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C6F10(503), C6F11(488); F(37), C6F11(488); ! Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F F(37)+C6F10(503)=C6F11(488) 1.575000e+13 0.000 14.096

913.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.2	+7.1	+7.0

H298 (kcal/mol) = -100.65
S298 (cal/mol*K) = -34.63
G298 (kcal/mol) = -90.33

! Template reaction: R_Recombination ! Flux pairs: C6F10(504), C6F11(488); F(37), C6F11(488); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing_Ext-2R-R F(37)+C6F10(504)=C6F11(488) 1.178850e+16 -0.943 0.000

914.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.2	+7.1	+7.0

H298 (kcal/mol) = -113.76
S298 (cal/mol*K) = -40.53
G298 (kcal/mol) = -101.68

! Template reaction: R_Recombination ! Flux pairs: C6F10(505), C6F11(488); F(37), C6F11(488); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing_Ext-2R-R F(37)+C6F10(505)=C6F11(488) 1.178850e+16 -0.943 0.000

915.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.2	+7.1	+7.0

H298 (kcal/mol) = -116.90
S298 (cal/mol*K) = -40.39
G298 (kcal/mol) = -104.86

! Template reaction: R_Recombination ! Flux pairs: C6F10(506), C6F11(488); F(37), C6F11(488); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing_Ext-2R-R F(37)+C6F10(506)=C6F11(488) 1.178850e+16 -0.943 0.000

916.

⇔

1,2_shiftC

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-4.3	+4.3	+7.3	+8.8

H298 (kcal/mol) = -7.21
S298 (cal/mol*K) = -8.36
G298 (kcal/mol) = -4.71

! Template reaction: 1,2_shiftC ! Flux pairs: C6F11(488), C6F11(487); ! Estimated using an average for rate rule [cCs(-R!HR!H)CJ;CsJ;C] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,2_shiftC C6F11(488)=C6F11(487) 2.660000e+08 1.360 37.600

917.

⇔

Birad_R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

H298 (kcal/mol) = -108.78
S298 (cal/mol*K) = -29.12
G298 (kcal/mol) = -100.10

! Template reaction: Birad_R_Recombination ! Flux pairs: F(37), C6F11(488); C6F10(507), C6F11(488); ! Estimated using template [H/Val7_rad;Birad] for rate rule [Val7_rad;Birad] ! Euclidian distance = 1.0 ! family: Birad_R_Recombination F(37)+C6F10(507)=C6F11(488) 1.000000e+13 0.000 0.000

918.

⇔

Birad_R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.6	+7.6

H298 (kcal/mol) = -111.23
S298 (cal/mol*K) = -40.93
G298 (kcal/mol) = -99.03

! Template reaction: Birad_R_Recombination ! Flux pairs: C5F9(299), C6F11(488); CF2(168), C6F11(488); ! Estimated using template [Y_rad;Birad] for rate rule [C_ter_rad;Birad] ! Euclidian distance = 2.0 ! family: Birad_R_Recombination CF2(168)+C5F9(299)=C6F11(488) 2.044948e+12 0.382 -0.415

919.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.0	+3.4	+4.1	+4.5

Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(11.0893,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -113.71
S298 (cal/mol*K) = -31.25
G298 (kcal/mol) = -104.39

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C6F9(508), C6F11(488); F2(78), C6F11(488); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C6F9(508)=C6F11(488) 1.186544e+02 2.636 2.650

920.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.8	+3.8	+4.3	+4.7

Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(3.96151,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -137.37
S298 (cal/mol*K) = -36.53
G298 (kcal/mol) = -126.49

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C6F9(509), C6F11(488); F2(78), C6F11(488); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C6F9(509)=C6F11(488) 1.186544e+02 2.636 0.947

921.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.2	+4.0	+4.4	+4.8

H298 (kcal/mol) = -138.07
S298 (cal/mol*K) = -36.60
G298 (kcal/mol) = -127.16

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C6F9(510), C6F11(488); F2(78), C6F11(488); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C6F9(510)=C6F11(488) 1.186544e+02 2.636 0.000

922.

⇔

halocarbene_recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.1	+7.2	+7.3

H298 (kcal/mol) = -105.93
S298 (cal/mol*K) = -31.23
G298 (kcal/mol) = -96.62

! Template reaction: halocarbene_recombination ! Flux pairs: F(37), C6F11(488); C6F10(511), C6F11(488); ! Estimated from node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F F(37)+C6F10(511)=C6F11(488) 5.185060e+11 0.472 0.000

923.

⇔

halocarbene_recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.3	+6.6	+6.9	+7.0

H298 (kcal/mol) = -54.48
S298 (cal/mol*K) = -40.93
G298 (kcal/mol) = -42.28

! Template reaction: halocarbene_recombination ! Flux pairs: C5F9(299), C6F11(488); CF2(43), C6F11(488); ! Estimated from node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl CF2(43)+C5F9(299)=C6F11(488) 7.867230e+08 1.250 0.000

925.

⇔

intra_halogen_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-13.1	-0.4	+4.2	+6.6

H298 (kcal/mol) = -4.12
S298 (cal/mol*K) = 1.30
G298 (kcal/mol) = -4.51

! Template reaction: intra_halogen_migration ! Flux pairs: C6F11(488), C6F11(513); ! Estimated from node R3F ! Multiplied by reaction path degeneracy 4.0 C6F11(488)=C6F11(513) 3.723212e-02 4.168 52.367

926.

⇔

intra_halogen_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-14.8	-1.3	+3.5	+6.1

Arrhenius(A=(0.00220343,'s^-1'), n=4.50663, Ea=(232.946,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R4F_Ext-4R!H-R',), comment="""Estimated from node R4F_Ext-4R!H-R Multiplied by reaction path degeneracy 4.0""")

H298 (kcal/mol) = -4.40
S298 (cal/mol*K) = 0.87
G298 (kcal/mol) = -4.65

! Template reaction: intra_halogen_migration ! Flux pairs: C6F11(488), C6F11(514); ! Estimated from node R4F_Ext-4R!H-R ! Multiplied by reaction path degeneracy 4.0 C6F11(488)=C6F11(514) 2.203432e-03 4.507 55.675

928.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-7.4	+0.9	+2.6	+3.0

Arrhenius(A=(7.00938e+53,'m^3/(mol*s)'), n=-13.541, Ea=(236.415,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -52.24
S298 (cal/mol*K) = -39.80
G298 (kcal/mol) = -40.38

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(154); S(516), S(154); ! Estimated from node Root ! Multiplied by reaction path degeneracy 2.0 CF2(43)+S(516)=S(154) 7.009380e+59 -13.541 56.505

929.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-11.9	-1.5	+0.9	+1.6

Arrhenius(A=(3.50469e+53,'m^3/(mol*s)'), n=-13.541, Ea=(276.843,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root""")

H298 (kcal/mol) = -29.93
S298 (cal/mol*K) = -60.49
G298 (kcal/mol) = -11.90

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C4F6(399), S(154); FHO3S(261), S(154); ! Estimated from node Root FHO3S(261)+C4F6(399)=S(154) 3.504690e+59 -13.541 66.167

930.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.6	+3.9	+4.7	+4.6

Arrhenius(A=(1.40188e+54,'m^3/(mol*s)'), n=-13.541, Ea=(183.979,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 4.0""")

H298 (kcal/mol) = -84.41
S298 (cal/mol*K) = -39.59
G298 (kcal/mol) = -72.61

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(137), S(154); CF2CF2(61), S(154); ! Estimated from node Root ! Multiplied by reaction path degeneracy 4.0 CF2CF2(61)+S(137)=S(154) 1.401876e+60 -13.541 43.972

931.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.1	+6.7	+6.6	+6.0

Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(127.822,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -124.69
S298 (cal/mol*K) = -11.80
G298 (kcal/mol) = -121.18

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C3F4(270), S(154); S(260), S(154); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 S(260)+C3F4(270)=S(154) 1.051407e+60 -13.541 30.550

932.

⇔

1,4_Cyclic_birad_scission

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+13.0	+13.0	+13.0	+13.0

Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [RJJ] for rate rule [R6JJ] Euclidian distance = 1.0 family: 1,4_Cyclic_birad_scission""")

H298 (kcal/mol) = -90.50
S298 (cal/mol*K) = -26.19
G298 (kcal/mol) = -82.69

! Template reaction: 1,4_Cyclic_birad_scission ! Flux pairs: S(517), S(154); ! Estimated using template [RJJ] for rate rule [R6JJ] ! Euclidian distance = 1.0 ! family: 1,4_Cyclic_birad_scission S(517)=S(154) 1.000000e+13 0.000 0.000

933.

⇔

Intra_Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+10.7	+12.0	+12.5	+12.8

H298 (kcal/mol) = -245.07
S298 (cal/mol*K) = 18.23
G298 (kcal/mol) = -250.51

! Template reaction: Intra_Disproportionation ! Flux pairs: S(518), S(154); ! Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Intra_Disproportionation S(518)=S(154) 5.847000e+11 0.486 5.464

934.

⇔

Intra_Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+8.9	+9.4	+9.6

Arrhenius(A=(6.37831e+09,'s^-1'), n=0.137, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5;Y_rad;XH_Rrad] for rate rule [R5radExo;Y_rad;XH_Rrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Intra_Disproportionation""")

H298 (kcal/mol) = -32.65
S298 (cal/mol*K) = -8.30
G298 (kcal/mol) = -30.17

! Template reaction: Intra_Disproportionation ! Flux pairs: S(519), S(154); ! Estimated using template [R5;Y_rad;XH_Rrad] for rate rule [R5radExo;Y_rad;XH_Rrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Intra_Disproportionation S(519)=S(154) 6.378313e+09 0.137 5.969

935.

⇔

Intra_Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+8.9	+9.4	+9.6

Arrhenius(A=(6.37831e+09,'s^-1'), n=0.137, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6;Y_rad;XH_Rrad] for rate rule [R6radEndo;Y_rad;XH_Rrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Intra_Disproportionation""")

H298 (kcal/mol) = -30.69
S298 (cal/mol*K) = -10.22
G298 (kcal/mol) = -27.64

! Template reaction: Intra_Disproportionation ! Flux pairs: S(520), S(154); ! Estimated using template [R6;Y_rad;XH_Rrad] for rate rule [R6radEndo;Y_rad;XH_Rrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Intra_Disproportionation S(520)=S(154) 6.378313e+09 0.137 5.969

936.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.2	+7.2	+7.2	+7.2

H298 (kcal/mol) = -83.60
S298 (cal/mol*K) = -46.77
G298 (kcal/mol) = -69.66

! Template reaction: R_Recombination ! Flux pairs: OH(6), S(154); S(521), S(154); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_N-2R->C OH(6)+S(521)=S(154) 1.570000e+13 0.000 0.000

938.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.9	+4.5	+5.0	+5.2

Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(29.6657,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")

H298 (kcal/mol) = -65.07
S298 (cal/mol*K) = -41.32
G298 (kcal/mol) = -52.76

! Template reaction: R_Recombination ! Flux pairs: S(522), S(154); F(37), S(154); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(522)=S(154) 1.000000e+12 0.000 7.090

939.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.4	+5.7	+5.8	+5.9

Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(5.31354,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")

H298 (kcal/mol) = -101.30
S298 (cal/mol*K) = -33.64
G298 (kcal/mol) = -91.27

! Template reaction: R_Recombination ! Flux pairs: S(172), S(154); F(37), S(154); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(172)=S(154) 1.000000e+12 0.000 1.270

940.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+9.0	+8.9	+8.8	+8.8

H298 (kcal/mol) = -118.74
S298 (cal/mol*K) = -39.13
G298 (kcal/mol) = -107.08

! Template reaction: R_Recombination ! Flux pairs: S(523), S(154); F(37), S(154); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_Ext-5R!H-R F(37)+S(523)=S(154) 1.528870e+16 -0.421 0.000

941.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+6.0	+6.0	+6.0

H298 (kcal/mol) = -125.36
S298 (cal/mol*K) = -35.32
G298 (kcal/mol) = -114.83

! Template reaction: R_Recombination ! Flux pairs: S(524), S(154); F(37), S(154); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(524)=S(154) 1.000000e+12 0.000 0.000

942.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.8	+7.9	+7.9	+8.0

H298 (kcal/mol) = -79.78
S298 (cal/mol*K) = -30.08
G298 (kcal/mol) = -70.82

! Template reaction: R_Recombination ! Flux pairs: H(3), S(154); S(525), S(154); ! Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl ! Multiplied by reaction path degeneracy 3.0 H(3)+S(525)=S(154) 6.217290e+12 0.360 0.000

943.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+3.9	+4.7	+5.3

H298 (kcal/mol) = -86.33
S298 (cal/mol*K) = -26.52
G298 (kcal/mol) = -78.43

! Template reaction: R_Recombination ! Flux pairs: S(162), S(154); C3F5(228), S(154); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 2.0 ! Ea raised from -4.6 to 0.0 kJ/mol. S(162)+C3F5(228)=S(154) 5.262620e-05 4.712 0.000

944.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -107.00
S298 (cal/mol*K) = -46.55
G298 (kcal/mol) = -93.13

! Template reaction: R_Recombination ! Flux pairs: S(150), S(154); C2F3(297), S(154); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -28.4 to 0.0 kJ/mol. C2F3(297)+S(150)=S(154) 2.631310e-05 4.712 0.000

945.

⇔

Singlet_Carbene_Intra_Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.4	+7.0	+9.2	+10.3

H298 (kcal/mol) = -56.09
S298 (cal/mol*K) = -20.60
G298 (kcal/mol) = -49.95

! Template reaction: Singlet_Carbene_Intra_Disproportionation ! Flux pairs: S(526), S(154); ! Estimated from node CCY ! Multiplied by reaction path degeneracy 3.0 S(526)=S(154) 5.730990e+10 0.827 28.732

946.

⇔

1,3_sigmatropic_rearrangement

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-8.7	+2.3	+6.1	+7.9

Arrhenius(A=(8.88952e+10,'s^-1'), n=0.725184, Ea=(206.56,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.005830439029566195, var=4.831276094152293, Tref=1000.0, N=2, data_mean=0.0, correlation='F',), comment="""Estimated from node F""")

H298 (kcal/mol) = -54.60
S298 (cal/mol*K) = 13.90
G298 (kcal/mol) = -58.74

! Template reaction: 1,3_sigmatropic_rearrangement ! Flux pairs: S(527), S(154); ! Estimated from node F S(527)=S(154) 8.889520e+10 0.725 49.369

947.

⇔

1,3_sigmatropic_rearrangement

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.1	+6.5	+8.9	+10.0

Arrhenius(A=(4.62709e+20,'s^-1'), n=-1.9758, Ea=(157.317,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.1791595854394145, var=100.97114496904264, Tref=1000.0, N=30, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root""")

H298 (kcal/mol) = -38.96
S298 (cal/mol*K) = 16.12
G298 (kcal/mol) = -43.76

! Template reaction: 1,3_sigmatropic_rearrangement ! Flux pairs: S(528), S(154); ! Estimated from node Root S(528)=S(154) 4.627090e+20 -1.976 37.600

948.

⇔

1,3_sigmatropic_rearrangement

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-15.7	-0.8	+4.1	+6.7

Arrhenius(A=(7.45932e+11,'s^-1'), n=0.63878, Ea=(280.059,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='F_Ext-2R!H-R',), comment="""Estimated from node F_Ext-2R!H-R Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -14.08
S298 (cal/mol*K) = -1.27
G298 (kcal/mol) = -13.70

! Template reaction: 1,3_sigmatropic_rearrangement ! Flux pairs: S(154), S(529); ! Estimated from node F_Ext-2R!H-R ! Multiplied by reaction path degeneracy 2.0 S(154)=S(529) 7.459320e+11 0.639 66.936

949.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.5	+2.1	+3.2	+3.9

Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(35.2241,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -74.78
S298 (cal/mol*K) = -65.61
G298 (kcal/mol) = -55.23

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(530), S(154); F2(78), S(154); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(530)=S(154) 1.186544e+02 2.636 8.419

950.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.7	+3.7	+4.3	+4.6

Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(4.94603,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -132.98
S298 (cal/mol*K) = -37.60
G298 (kcal/mol) = -121.77

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(531), S(154); F2(78), S(154); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(531)=S(154) 1.186544e+02 2.636 1.182

951.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.2	+4.0	+4.4	+4.8

H298 (kcal/mol) = -145.05
S298 (cal/mol*K) = -37.44
G298 (kcal/mol) = -133.90

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(532), S(154); F2(78), S(154); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(532)=S(154) 1.186544e+02 2.636 0.000

952.

⇔

halocarbene_recombination_double

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+6.5	+6.0	+5.6

H298 (kcal/mol) = -100.36
S298 (cal/mol*K) = -43.24
G298 (kcal/mol) = -87.48

! Template reaction: halocarbene_recombination_double ! Flux pairs: CF2(43), S(154); S(135), S(154); ! From training reaction 1 used for CF ! Exact match found for rate rule [CF] ! Euclidian distance = 0 ! family: halocarbene_recombination_double CF2(43)+S(135)=S(154) 3.100000e+24 -3.800 2.830

953.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.9	+7.2	+7.3

H298 (kcal/mol) = -257.63
S298 (cal/mol*K) = 18.29
G298 (kcal/mol) = -263.08

! Template reaction: Disproportionation ! Flux pairs: OH(6), H2O(2); S(533), S(154); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N OH(6)+S(533)=H2O(2)+S(154) 1.088930e+09 1.298 0.000

954.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+7.3	+7.5	+7.7

H298 (kcal/mol) = -147.92
S298 (cal/mol*K) = -38.63
G298 (kcal/mol) = -136.40

! Template reaction: Disproportionation ! Flux pairs: S(534), S(154); OH(6), H2O(2); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_1R!H->O_N-4BrClFHO->Cl ! Multiplied by reaction path degeneracy 2.0 OH(6)+S(534)=H2O(2)+S(154) 7.349640e+08 1.465 0.000

955.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.3	+6.8	+7.0	+7.1

H298 (kcal/mol) = -71.63
S298 (cal/mol*K) = -4.51
G298 (kcal/mol) = -70.28

! Template reaction: Disproportionation ! Flux pairs: S(535), S(154); OH(6), H2O(2); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN- ! R_Ext-2R!H-R OH(6)+S(535)=H2O(2)+S(154) 2.200000e+13 0.000 2.410

956.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.2	+6.8	+7.0	+7.1

H298 (kcal/mol) = -69.67
S298 (cal/mol*K) = -6.44
G298 (kcal/mol) = -67.75

! Template reaction: Disproportionation ! Flux pairs: S(536), S(154); OH(6), H2O(2); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN- ! R_Ext-2R!H-R OH(6)+S(536)=H2O(2)+S(154) 2.200000e+13 0.000 2.662

957.

⇔

1,3_Insertion_ROR

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-19.9	-6.9	-2.4	+0.0

H298 (kcal/mol) = -34.90
S298 (cal/mol*K) = -35.46
G298 (kcal/mol) = -24.33

! Template reaction: 1,3_Insertion_ROR ! Flux pairs: H2O(2), S(537); S(154), S(537); ! Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/disub;H_OH] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,3_Insertion_ROR H2O(2)+S(154)=S(537) 5.720901e+02 2.818 55.400

958.

⇔

1,3_Insertion_ROR

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-19.9	-6.9	-2.4	+0.0

H298 (kcal/mol) = -33.44
S298 (cal/mol*K) = -36.10
G298 (kcal/mol) = -22.68

! Template reaction: 1,3_Insertion_ROR ! Flux pairs: H2O(2), S(538); S(154), S(538); ! Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/disub;H_OH] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,3_Insertion_ROR H2O(2)+S(154)=S(538) 5.720901e+02 2.818 55.400

959.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.5	+5.0	+5.8	+6.2

Arrhenius(A=(3.15e+07,'m^3/(mol*s)'), n=3.11585e-09, Ea=(48.148,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F',), comment="""Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -58.07
S298 (cal/mol*K) = -26.82
G298 (kcal/mol) = -50.08

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4F6(539), C4F7(183); F(37), C4F7(183); ! Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F ! Multiplied by reaction path degeneracy 2.0 F(37)+C4F6(539)=C4F7(183) 3.150000e+13 0.000 11.508

960.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.2	+4.9	+5.4	+5.7

Arrhenius(A=(0.00504,'m^3/(mol*s)'), n=2.41, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_N-Sp-5R!H=4R!H_Sp-2R!H=1R!H_Ext-4R!H-R_2R!H->C',), comment="""Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_N-Sp-5R!H=4R!H_Sp-2R!H=1R!H_Ext-4R!H-R_2R!H->C Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -56.37
S298 (cal/mol*K) = -35.12
G298 (kcal/mol) = -45.91

! Template reaction: R_Addition_MultipleBond ! Flux pairs: CF2CF2(61), C4F7(183); C2F3(297), C4F7(183); ! Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_N-Sp-5R!H=4R!H_Sp-2R!H=1R!H_Ext-4R!H-R_2R!H->C ! Multiplied by reaction path degeneracy 2.0 C2F3(297)+CF2CF2(61)=C4F7(183) 5.040000e+03 2.410 0.000

961.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+3.9	+4.7	+5.3

H298 (kcal/mol) = -99.00
S298 (cal/mol*K) = -35.65
G298 (kcal/mol) = -88.38

! Template reaction: R_Recombination ! Flux pairs: C4F6(247), C4F7(183); F(37), C4F7(183); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 2.0 ! Ea raised from -19.7 to 0.0 kJ/mol. F(37)+C4F6(247)=C4F7(183) 5.262620e-05 4.712 0.000

962.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -116.50
S298 (cal/mol*K) = -38.24
G298 (kcal/mol) = -105.10

! Template reaction: R_Recombination ! Flux pairs: C4F6(540), C4F7(183); F(37), C4F7(183); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -38.1 to 0.0 kJ/mol. F(37)+C4F6(540)=C4F7(183) 2.631310e-05 4.712 0.000

963.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -124.53
S298 (cal/mol*K) = -34.67
G298 (kcal/mol) = -114.20

! Template reaction: R_Recombination ! Flux pairs: C4F6(541), C4F7(183); F(37), C4F7(183); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -45.7 to 0.0 kJ/mol. F(37)+C4F6(541)=C4F7(183) 2.631310e-05 4.712 0.000

964.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+3.9	+4.7	+5.3

H298 (kcal/mol) = -103.50
S298 (cal/mol*K) = -45.58
G298 (kcal/mol) = -89.92

! Template reaction: R_Recombination ! Flux pairs: C2F3(297), C4F7(183); C2F4(164), C4F7(183); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 2.0 ! Ea raised from -24.7 to 0.0 kJ/mol. C2F3(297)+C2F4(164)=C4F7(183) 5.262620e-05 4.712 0.000

965.

⇔

1,3_sigmatropic_rearrangement

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-14.9	-0.4	+4.4	+6.9

Arrhenius(A=(7.45932e+11,'s^-1'), n=0.63878, Ea=(272.397,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='F_Ext-2R!H-R',), comment="""Estimated from node F_Ext-2R!H-R Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -17.99
S298 (cal/mol*K) = -3.39
G298 (kcal/mol) = -16.98

! Template reaction: 1,3_sigmatropic_rearrangement ! Flux pairs: C4F7(183), C4F7(182); ! Estimated from node F_Ext-2R!H-R ! Multiplied by reaction path degeneracy 2.0 C4F7(183)=C4F7(182) 7.459320e+11 0.639 65.104 DUPLICATE

966.

⇔

Birad_R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

H298 (kcal/mol) = -108.16
S298 (cal/mol*K) = -28.93
G298 (kcal/mol) = -99.54

! Template reaction: Birad_R_Recombination ! Flux pairs: F(37), C4F7(183); C4F6(542), C4F7(183); ! Estimated using template [H/Val7_rad;Birad] for rate rule [Val7_rad;Birad] ! Euclidian distance = 1.0 ! family: Birad_R_Recombination F(37)+C4F6(542)=C4F7(183) 1.000000e+13 0.000 0.000

967.

⇔

Birad_R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.8	+7.8	+7.9	+7.9

H298 (kcal/mol) = -106.38
S298 (cal/mol*K) = -38.57
G298 (kcal/mol) = -94.89

! Template reaction: Birad_R_Recombination ! Flux pairs: C3F5(228), C4F7(183); CF2(168), C4F7(183); ! Estimated using template [Y_rad;Birad] for rate rule [C_ter_rad;Birad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Birad_R_Recombination CF2(168)+C3F5(228)=C4F7(183) 4.089896e+12 0.382 -0.415

968.

⇔

Intra_R_Add_Endocyclic

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-2.2	+4.6	+7.0	+8.3

Arrhenius(A=(4.94431e+07,'s^-1'), n=1.16299, Ea=(125.164,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R4_Cs_RR_D;doublebond_intra;radadd_intra_cs] Euclidian distance = 0 family: Intra_R_Add_Endocyclic""")

H298 (kcal/mol) = -12.72
S298 (cal/mol*K) = -7.36
G298 (kcal/mol) = -10.52

! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: C4F7(183), C4F7(445); ! Estimated using an average for rate rule [R4_Cs_RR_D;doublebond_intra;radadd_intra_cs] ! Euclidian distance = 0 ! family: Intra_R_Add_Endocyclic C4F7(183)=C4F7(445) 4.944305e+07 1.163 29.915

970.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.5	+3.7	+4.2	+4.6

Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(6.25113,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -127.94
S298 (cal/mol*K) = -38.27
G298 (kcal/mol) = -116.54

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C4F5(543), C4F7(183); F2(78), C4F7(183); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C4F5(543)=C4F7(183) 1.186544e+02 2.636 1.494

971.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.2	+4.0	+4.4	+4.8

H298 (kcal/mol) = -144.71
S298 (cal/mol*K) = -36.39
G298 (kcal/mol) = -133.86

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C4F5(544), C4F7(183); F2(78), C4F7(183); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C4F5(544)=C4F7(183) 1.186544e+02 2.636 0.000

972.

⇔

halocarbene_recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.1	+7.2	+7.3

H298 (kcal/mol) = -102.39
S298 (cal/mol*K) = -30.40
G298 (kcal/mol) = -93.33

! Template reaction: halocarbene_recombination ! Flux pairs: F(37), C4F7(183); C4F6(399), C4F7(183); ! Estimated from node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F F(37)+C4F6(399)=C4F7(183) 5.185060e+11 0.472 0.000

973.

⇔

halocarbene_recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.6	+6.9	+7.2	+7.3

H298 (kcal/mol) = -49.63
S298 (cal/mol*K) = -38.57
G298 (kcal/mol) = -38.14

! Template reaction: halocarbene_recombination ! Flux pairs: C3F5(228), C4F7(183); CF2(43), C4F7(183); ! Estimated from node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl ! Multiplied by reaction path degeneracy 2.0 CF2(43)+C3F5(228)=C4F7(183) 1.573446e+09 1.250 0.000

974.

⇔

intra_halogen_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-2.5	+5.2	+7.8	+9.1

Arrhenius(A=(2.01526e+12,'s^-1'), n=0.18834, Ea=(146.888,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R2F_Ext-1R!H-R_4R!H->C',), comment="""Estimated from node R2F_Ext-1R!H-R_4R!H->C Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -17.99
S298 (cal/mol*K) = -3.39
G298 (kcal/mol) = -16.98

! Template reaction: intra_halogen_migration ! Flux pairs: C4F7(183), C4F7(182); ! Estimated from node R2F_Ext-1R!H-R_4R!H->C ! Multiplied by reaction path degeneracy 2.0 C4F7(183)=C4F7(182) 2.015260e+12 0.188 35.107 DUPLICATE

975.

⇔

intra_halogen_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-13.1	-0.7	+3.8	+6.2

Arrhenius(A=(0.00930803,'s^-1'), n=4.16824, Ea=(213.335,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R3F',), comment="""Estimated from node R3F""")

H298 (kcal/mol) = -6.96
S298 (cal/mol*K) = -1.80
G298 (kcal/mol) = -6.43

! Template reaction: intra_halogen_migration ! Flux pairs: C4F7(183), C4F7(545); ! Estimated from node R3F C4F7(183)=C4F7(545) 9.308030e-03 4.168 50.988

976.

⇔

intra_halogen_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-15.7	-1.8	+3.2	+5.8

Arrhenius(A=(0.00165257,'s^-1'), n=4.50663, Ea=(240.551,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R4F_Ext-4R!H-R',), comment="""Estimated from node R4F_Ext-4R!H-R Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -0.71
S298 (cal/mol*K) = 3.53
G298 (kcal/mol) = -1.76

! Template reaction: intra_halogen_migration ! Flux pairs: C4F7(546), C4F7(183); ! Estimated from node R4F_Ext-4R!H-R ! Multiplied by reaction path degeneracy 3.0 C4F7(546)=C4F7(183) 1.652574e-03 4.507 57.493

977.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.9	+7.0	+7.1

Arrhenius(A=(2.2e+07,'m^3/(mol*s)'), n=4.7343e-08, Ea=(8.79233,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN-R_Ext-2R!H-R',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN-R_Ext-2R!H-R""")

H298 (kcal/mol) = -74.21
S298 (cal/mol*K) = -3.50
G298 (kcal/mol) = -73.16

! Template reaction: Disproportionation ! Flux pairs: OH(6), H2O(2); C4HF7(547), C4F7(183); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN- ! R_Ext-2R!H-R OH(6)+C4HF7(547)=H2O(2)+C4F7(183) 2.200000e+13 0.000 2.101

978.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.3	+6.8	+7.0	+7.1

Arrhenius(A=(2.2e+07,'m^3/(mol*s)'), n=4.7343e-08, Ea=(9.76548,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN-R_Ext-2R!H-R',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN-R_Ext-2R!H-R""")

H298 (kcal/mol) = -72.24
S298 (cal/mol*K) = -5.43
G298 (kcal/mol) = -70.63

! Template reaction: Disproportionation ! Flux pairs: C4HF7(548), C4F7(183); OH(6), H2O(2); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN- ! R_Ext-2R!H-R OH(6)+C4HF7(548)=H2O(2)+C4F7(183) 2.200000e+13 0.000 2.334

980.

⇔

1,3_Insertion_ROR

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-19.9	-6.9	-2.4	+0.0

H298 (kcal/mol) = -35.24
S298 (cal/mol*K) = -36.38
G298 (kcal/mol) = -24.40

! Template reaction: 1,3_Insertion_ROR ! Flux pairs: H2O(2), S(550); C4F7(183), S(550); ! Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/disub;H_OH] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,3_Insertion_ROR H2O(2)+C4F7(183)=S(550) 5.720901e+02 2.818 55.400

981.

⇔

1,3_Insertion_ROR

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-19.9	-6.9	-2.4	+0.0

H298 (kcal/mol) = -33.77
S298 (cal/mol*K) = -37.01
G298 (kcal/mol) = -22.74

! Template reaction: 1,3_Insertion_ROR ! Flux pairs: H2O(2), S(551); C4F7(183), S(551); ! Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/disub;H_OH] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,3_Insertion_ROR H2O(2)+C4F7(183)=S(551) 5.720901e+02 2.818 55.400

982.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.5	+4.4	+5.3	+5.8

Arrhenius(A=(1.575e+07,'m^3/(mol*s)'), n=3.11585e-09, Ea=(54.3021,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F',), comment="""Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F""")

H298 (kcal/mol) = -52.55
S298 (cal/mol*K) = -25.33
G298 (kcal/mol) = -45.00

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4F6(552), C4F7(439); F(37), C4F7(439); ! Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F F(37)+C4F6(552)=C4F7(439) 1.575000e+13 0.000 12.979

983.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.2	+7.1	+7.0

H298 (kcal/mol) = -94.47
S298 (cal/mol*K) = -33.54
G298 (kcal/mol) = -84.48

! Template reaction: R_Recombination ! Flux pairs: C4F6(553), C4F7(439); F(37), C4F7(439); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing_Ext-2R-R F(37)+C4F6(553)=C4F7(439) 1.178850e+16 -0.943 0.000

984.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.2	+7.1	+7.0

H298 (kcal/mol) = -116.46
S298 (cal/mol*K) = -36.13
G298 (kcal/mol) = -105.70

! Template reaction: R_Recombination ! Flux pairs: C4F6(554), C4F7(439); F(37), C4F7(439); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing_Ext-2R-R F(37)+C4F6(554)=C4F7(439) 1.178850e+16 -0.943 0.000

985.

⇔

1+2_Cycloaddition

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.4	+2.4	+3.5	+4.2

Arrhenius(A=(1.90535e-05,'m^3/(mol*s)'), n=2.97694, Ea=(35.343,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CF2;mb_db] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: 1+2_Cycloaddition""")

H298 (kcal/mol) = -34.35
S298 (cal/mol*K) = -41.97
G298 (kcal/mol) = -21.84

! Template reaction: 1+2_Cycloaddition ! Flux pairs: C3F5(228), C4F7(439); CF2(43), C4F7(439); ! Estimated using an average for rate rule [CF2;mb_db] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1+2_Cycloaddition CF2(43)+C3F5(228)=C4F7(439) 1.905353e+01 2.977 8.447

986.

⇔

1,2_shiftC

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-4.3	+4.3	+7.3	+8.8

H298 (kcal/mol) = -28.00
S298 (cal/mol*K) = -3.96
G298 (kcal/mol) = -26.82

! Template reaction: 1,2_shiftC ! Flux pairs: C4F7(439), C4F7(445); ! Estimated using an average for rate rule [cCs(-R!HR!H)CJ;CsJ;C] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,2_shiftC C4F7(439)=C4F7(445) 2.660000e+08 1.360 37.600

987.

⇔

Birad_R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

H298 (kcal/mol) = -109.93
S298 (cal/mol*K) = -29.73
G298 (kcal/mol) = -101.07

! Template reaction: Birad_R_Recombination ! Flux pairs: F(37), C4F7(439); C4F6(555), C4F7(439); ! Estimated using template [H/Val7_rad;Birad] for rate rule [Val7_rad;Birad] ! Euclidian distance = 1.0 ! family: Birad_R_Recombination F(37)+C4F6(555)=C4F7(439) 1.000000e+13 0.000 0.000

988.

⇔

Birad_R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.6	+7.6

H298 (kcal/mol) = -117.98
S298 (cal/mol*K) = -38.22
G298 (kcal/mol) = -106.59

! Template reaction: Birad_R_Recombination ! Flux pairs: C3F5(556), C4F7(439); CF2(168), C4F7(439); ! Estimated using template [Y_rad;Birad] for rate rule [C_ter_rad;Birad] ! Euclidian distance = 2.0 ! family: Birad_R_Recombination CF2(168)+C3F5(556)=C4F7(439) 2.044948e+12 0.382 -0.415

989.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.3	+3.6	+4.2	+4.6

Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(8.08431,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -121.91
S298 (cal/mol*K) = -36.24
G298 (kcal/mol) = -111.11

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C4F5(557), C4F7(439); F2(78), C4F7(439); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C4F5(557)=C4F7(439) 1.186544e+02 2.636 1.932

990.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.2	+4.0	+4.4	+4.8

H298 (kcal/mol) = -139.64
S298 (cal/mol*K) = -36.79
G298 (kcal/mol) = -128.68

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C4F5(558), C4F7(439); F2(78), C4F7(439); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C4F5(558)=C4F7(439) 1.186544e+02 2.636 0.000

991.

⇔

halocarbene_recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.1	+7.2	+7.3

H298 (kcal/mol) = -104.95
S298 (cal/mol*K) = -31.54
G298 (kcal/mol) = -95.55

! Template reaction: halocarbene_recombination ! Flux pairs: F(37), C4F7(439); C4F6(559), C4F7(439); ! Estimated from node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F F(37)+C4F6(559)=C4F7(439) 5.185060e+11 0.472 0.000

992.

⇔

halocarbene_recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.3	+6.6	+6.9	+7.0

H298 (kcal/mol) = -61.23
S298 (cal/mol*K) = -38.22
G298 (kcal/mol) = -49.84

! Template reaction: halocarbene_recombination ! Flux pairs: C3F5(556), C4F7(439); CF2(43), C4F7(439); ! Estimated from node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl CF2(43)+C3F5(556)=C4F7(439) 7.867230e+08 1.250 0.000

993.

⇔

intra_halogen_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.2	+6.5	+8.7	+9.8

Arrhenius(A=(5.38157e+14,'s^-1'), n=-0.447076, Ea=(131.836,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.08474952276158404, var=26.08378321593064, Tref=1000.0, N=4, data_mean=0.0, correlation='R2F_Ext-1R!H-R',), comment="""Estimated from node R2F_Ext-1R!H-R""")

H298 (kcal/mol) = -29.90
S298 (cal/mol*K) = -2.71
G298 (kcal/mol) = -29.10

! Template reaction: intra_halogen_migration ! Flux pairs: C4F7(439), C4F7(560); ! Estimated from node R2F_Ext-1R!H-R C4F7(439)=C4F7(560) 5.381570e+14 -0.447 31.510

994.

⇔

intra_halogen_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-13.2	-0.4	+4.1	+6.6

Arrhenius(A=(0.0372321,'s^-1'), n=4.16824, Ea=(220.58,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R3F',), comment="""Estimated from node R3F Multiplied by reaction path degeneracy 4.0""")

H298 (kcal/mol) = -3.40
S298 (cal/mol*K) = -2.34
G298 (kcal/mol) = -2.71

! Template reaction: intra_halogen_migration ! Flux pairs: C4F7(439), C4F7(561); ! Estimated from node R3F ! Multiplied by reaction path degeneracy 4.0 C4F7(439)=C4F7(561) 3.723212e-02 4.168 52.720

995.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.3	+6.3	+6.9	+7.3

Arrhenius(A=(0.000730917,'m^3/(mol*s)'), n=3.18084, Ea=(1.29172,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.05440051126057295, var=0.3449445761860559, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS-R_N-4BrCFNOS->S_Sp-5R!H-4BrCFNO_3BrHINO->O_Ext-1CNO-R_N-6R!H->O_Ext-1CNO-R_Ext-4BrCFNO-R_5R!H->F',), comment="""Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS-R_N-4BrCFNOS->S_Sp-5R!H-4BrCFNO_3BrHINO->O_Ext-1CNO-R_N-6R!H->O_Ext-1CNO-R_Ext-4BrCFNO-R_5R!H->F""")

H298 (kcal/mol) = -19.65
S298 (cal/mol*K) = 3.61
G298 (kcal/mol) = -20.72

! Template reaction: H_Abstraction ! Flux pairs: OH(6), H2O(2); C4HF7(562), C4F7(439); ! Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS- ! R_N-4BrCFNOS->S_Sp-5R!H-4BrCFNO_3BrHINO->O_Ext-1CNO-R_N-6R!H->O_Ext-1CNO-R_Ext-4BrCFNO-R_5R!H->F OH(6)+C4HF7(562)=H2O(2)+C4F7(439) 7.309170e+02 3.181 0.309

996.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-11.3	-2.9	+0.2	+2.0

Arrhenius(A=(6.68018e-11,'m^3/(mol*s)'), n=4.72997, Ea=(133.088,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s',), comment="""Estimated from node CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s""")

H298 (kcal/mol) = -53.47
S298 (cal/mol*K) = -39.34
G298 (kcal/mol) = -41.75

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C2HF5(81); CHF3(42), C2HF5(81); ! Estimated from node CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s CF2(43)+CHF3(42)=C2HF5(81) 6.680180e-05 4.730 31.809 DUPLICATE

997.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-22.3	-3.7	+2.5	+5.6

Arrhenius(A=(6.97e+14,'s^-1'), n=0, Ea=(85,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 39 C2HF5 <=> C2F4 + FH in 1,2_Insertion_carbene/training This reaction matched rate rule [HY_N-3Br1sCCl1sF1sHI1s->F1s_N-4Br1sCl1sF1sI1s->Br1s_N-2Br1sCl1sF1sHI1s->H_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R] family: 1,2_Insertion_carbene""")

H298 (kcal/mol) = 77.80
S298 (cal/mol*K) = 35.97
G298 (kcal/mol) = 67.08

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C2HF5(81), C2F4(142); C2HF5(81), HF(38); ! Matched reaction 39 C2HF5 <=> C2F4 + FH in 1,2_Insertion_carbene/training ! This reaction matched rate rule ! [HY_N-3Br1sCCl1sF1sHI1s->F1s_N-4Br1sCl1sF1sI1s->Br1s_N-2Br1sCl1sF1sHI1s->H_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R] ! family: 1,2_Insertion_carbene C2HF5(81)=HF(38)+C2F4(142) 6.970000e+14 0.000 85.000

998.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-12.7	-3.2	+0.2	+2.0

Arrhenius(A=(1.98466e-05,'m^3/(mol*s)'), n=3.30609, Ea=(161.61,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s',), comment="""Estimated from node CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s Multiplied by reaction path degeneracy 4.0""")

H298 (kcal/mol) = -78.62
S298 (cal/mol*K) = -35.74
G298 (kcal/mol) = -67.97

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CHF(40), C2HF5(81); CF4(44), C2HF5(81); ! Estimated from node CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s ! Multiplied by reaction path degeneracy 4.0 CF4(44)+CHF(40)=C2HF5(81) 1.984660e+01 3.306 38.626

999.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-24.5	-9.4	-4.1	-1.4

Arrhenius(A=(4.00746e-06,'m^3/(mol*s)'), n=3.3552, Ea=(269.719,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R',), comment="""Estimated from node CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -53.47
S298 (cal/mol*K) = -39.34
G298 (kcal/mol) = -41.75

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C2HF5(81); CHF3(42), C2HF5(81); ! Estimated from node CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R ! Multiplied by reaction path degeneracy 3.0 CF2(43)+CHF3(42)=C2HF5(81) 4.007460e+00 3.355 64.464 DUPLICATE

1000.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+6.0	+6.0	+6.0

H298 (kcal/mol) = -116.67
S298 (cal/mol*K) = -34.94
G298 (kcal/mol) = -106.26

! Template reaction: R_Recombination ! Flux pairs: C2HF4(54), C2HF5(81); F(37), C2HF5(81); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C ! Ea raised from -0.2 to 0.0 kJ/mol. F(37)+C2HF4(54)=C2HF5(81) 1.000000e+12 0.000 0.000

1001.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+6.0	+6.0	+6.0

H298 (kcal/mol) = -124.96
S298 (cal/mol*K) = -38.80
G298 (kcal/mol) = -113.39

! Template reaction: R_Recombination ! Flux pairs: C2HF4(69), C2HF5(81); F(37), C2HF5(81); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+C2HF4(69)=C2HF5(81) 1.000000e+12 0.000 0.000

1003.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.2	+4.0	+4.4	+4.8

H298 (kcal/mol) = -147.36
S298 (cal/mol*K) = -38.04
G298 (kcal/mol) = -136.02

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: CHFCF2(55), C2HF5(81); F2(78), C2HF5(81); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+CHFCF2(55)=C2HF5(81) 1.186544e+02 2.636 0.000

1005.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-33.1	-13.8	-7.1	-3.6

H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C6F12(281); C5F10(274), C6F12(281); ! Estimated from node CC_N-2Br1sCl1sF1sHI1s->H ! Multiplied by reaction path degeneracy 2.0 CF2(43)+C5F10(274)=C6F12(281) 4.455820e-01 3.599 83.460 DUPLICATE

1007.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-5.2	+2.2	+3.7	+3.9

Arrhenius(A=(2.10281e+54,'m^3/(mol*s)'), n=-13.541, Ea=(219.896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 6.0""")

H298 (kcal/mol) = -61.93
S298 (cal/mol*K) = -38.82
G298 (kcal/mol) = -50.36

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C4F6(399), C6F12(281); C2F6(53), C6F12(281); ! Estimated from node Root ! Multiplied by reaction path degeneracy 6.0 C2F6(53)+C4F6(399)=C6F12(281) 2.102814e+60 -13.541 52.556

1008.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-5.4	+2.0	+3.5	+3.7

H298 (kcal/mol) = -61.76
S298 (cal/mol*K) = -39.37
G298 (kcal/mol) = -50.03

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C5F8(400), C6F12(281); CF4(44), C6F12(281); ! Estimated from node Root ! Multiplied by reaction path degeneracy 4.0 CF4(44)+C5F8(400)=C6F12(281) 1.401876e+60 -13.541 52.624

1009.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-3.6	+2.8	+4.0	+4.0

Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(202.113,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -72.79
S298 (cal/mol*K) = -40.31
G298 (kcal/mol) = -60.78

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C2F4(142), C6F12(281); C4F8(178), C6F12(281); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 C2F4(142)+C4F8(178)=C6F12(281) 1.051407e+60 -13.541 48.306

1010.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-7.9	+0.5	+2.2	+2.6

H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C6F12(281); C5F10(274), C6F12(281); ! Estimated from node Root CF2(43)+C5F10(274)=C6F12(281) 3.504690e+59 -13.541 56.880 DUPLICATE

1011.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.8	+3.8	+4.7	+4.6

H298 (kcal/mol) = -83.50
S298 (cal/mol*K) = -39.87
G298 (kcal/mol) = -71.62

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C4F8(127), C6F12(281); CF2CF2(61), C6F12(281); ! Estimated from node Root ! Multiplied by reaction path degeneracy 4.0 CF2CF2(61)+C4F8(127)=C6F12(281) 1.401876e+60 -13.541 44.301

1012.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-5.0	+2.3	+3.7	+3.9

Arrhenius(A=(2.10281e+54,'m^3/(mol*s)'), n=-13.541, Ea=(218.172,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 6.0""")

H298 (kcal/mol) = -62.96
S298 (cal/mol*K) = -36.74
G298 (kcal/mol) = -52.01

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C3F4(270), C6F12(281); C3F8(126), C6F12(281); ! Estimated from node Root ! Multiplied by reaction path degeneracy 6.0 C3F4(270)+C3F8(126)=C6F12(281) 2.102814e+60 -13.541 52.144

1013.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-24.9	-9.6	-4.3	-1.5

H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C6F12(281); C5F10(274), C6F12(281); ! Estimated from node CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R ! Multiplied by reaction path degeneracy 3.0 CF2(43)+C5F10(274)=C6F12(281) 4.007460e+00 3.355 65.367 DUPLICATE

1014.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.7	+5.8	+5.9	+5.9

H298 (kcal/mol) = -106.96
S298 (cal/mol*K) = -38.21
G298 (kcal/mol) = -95.57

! Template reaction: R_Recombination ! Flux pairs: C6F11(495), C6F12(281); F(37), C6F12(281); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+C6F11(495)=C6F12(281) 1.000000e+12 0.000 0.715

1015.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.5	+5.8	+5.8	+5.9

Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(4.43974,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")

H298 (kcal/mol) = -103.33
S298 (cal/mol*K) = -38.48
G298 (kcal/mol) = -91.86

! Template reaction: R_Recombination ! Flux pairs: C6F11(493), C6F12(281); F(37), C6F12(281); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+C6F11(493)=C6F12(281) 1.000000e+12 0.000 1.061

1016.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.2	+5.6	+5.7	+5.8

H298 (kcal/mol) = -96.30
S298 (cal/mol*K) = -33.64
G298 (kcal/mol) = -86.27

! Template reaction: R_Recombination ! Flux pairs: C6F11(494), C6F12(281); F(37), C6F12(281); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+C6F11(494)=C6F12(281) 1.000000e+12 0.000 1.832

1017.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+6.0	+6.0	+6.0

H298 (kcal/mol) = -123.24
S298 (cal/mol*K) = -38.50
G298 (kcal/mol) = -111.77

! Template reaction: R_Recombination ! Flux pairs: C6F11(456), C6F12(281); F(37), C6F12(281); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+C6F11(456)=C6F12(281) 1.000000e+12 0.000 0.000

1018.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+9.0	+8.9	+8.8	+8.8

H298 (kcal/mol) = -118.74
S298 (cal/mol*K) = -39.13
G298 (kcal/mol) = -107.08

! Template reaction: R_Recombination ! Flux pairs: C6F11(496), C6F12(281); F(37), C6F12(281); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_Ext-5R!H-R F(37)+C6F11(496)=C6F12(281) 1.528870e+16 -0.421 0.000

1019.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+6.0	+6.0	+6.0

H298 (kcal/mol) = -125.36
S298 (cal/mol*K) = -35.32
G298 (kcal/mol) = -114.83

! Template reaction: R_Recombination ! Flux pairs: C6F11(497), C6F12(281); F(37), C6F12(281); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+C6F11(497)=C6F12(281) 1.000000e+12 0.000 0.000

1021.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+3.6	+4.5	+5.1

Arrhenius(A=(5.26262e-11,'m^3/(mol*s)'), n=4.71246, Ea=(5.21362,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -78.69
S298 (cal/mol*K) = -47.36
G298 (kcal/mol) = -64.57

! Template reaction: R_Recombination ! Flux pairs: C3F5(228), C6F12(281); C3F7(147), C6F12(281); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 2.0 C3F5(228)+C3F7(147)=C6F12(281) 5.262620e-05 4.712 1.246

1022.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -89.16
S298 (cal/mol*K) = -46.39
G298 (kcal/mol) = -75.34

! Template reaction: R_Recombination ! Flux pairs: C5F9(254), C6F12(281); CF3(45), C6F12(281); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -8.1 to 0.0 kJ/mol. CF3(45)+C5F9(254)=C6F12(281) 2.631310e-05 4.712 0.000

1023.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -100.53
S298 (cal/mol*K) = -44.91
G298 (kcal/mol) = -87.15

! Template reaction: R_Recombination ! Flux pairs: C2F3(297), C6F12(281); C4F9(145), C6F12(281); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -21.4 to 0.0 kJ/mol. C2F3(297)+C4F9(145)=C6F12(281) 2.631310e-05 4.712 0.000

1024.

⇔

Singlet_Carbene_Intra_Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.4	+7.0	+9.2	+10.3

H298 (kcal/mol) = -56.09
S298 (cal/mol*K) = -20.60
G298 (kcal/mol) = -49.95

! Template reaction: Singlet_Carbene_Intra_Disproportionation ! Flux pairs: C6F12(563), C6F12(281); ! Estimated from node CCY ! Multiplied by reaction path degeneracy 3.0 C6F12(563)=C6F12(281) 5.730990e+10 0.827 28.732

1025.

⇔

1,3_sigmatropic_rearrangement

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-15.5	-0.7	+4.2	+6.7

H298 (kcal/mol) = -14.99
S298 (cal/mol*K) = -0.99
G298 (kcal/mol) = -14.69

! Template reaction: 1,3_sigmatropic_rearrangement ! Flux pairs: C6F12(281), C6F12(564); ! Estimated from node F_Ext-2R!H-R ! Multiplied by reaction path degeneracy 2.0 C6F12(281)=C6F12(564) 7.459320e+11 0.639 66.510

1026.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+3.6	+4.2	+4.6

Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(7.36894,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -124.15
S298 (cal/mol*K) = -38.26
G298 (kcal/mol) = -112.74

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C6F10(565), C6F12(281); F2(78), C6F12(281); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C6F10(565)=C6F12(281) 1.186544e+02 2.636 1.761

1027.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+3.6	+4.2	+4.6

Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(7.22214,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -124.62
S298 (cal/mol*K) = -36.81
G298 (kcal/mol) = -113.65

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C6F10(566), C6F12(281); F2(78), C6F12(281); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C6F10(566)=C6F12(281) 1.186544e+02 2.636 1.726

1028.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.5	+4.3	+4.7	+5.1

H298 (kcal/mol) = -138.23
S298 (cal/mol*K) = -38.15
G298 (kcal/mol) = -126.86

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C6F10(479), C6F12(281); F2(78), C6F12(281); ! Estimated from node YY ! Multiplied by reaction path degeneracy 4.0 F2(78)+C6F10(479)=C6F12(281) 2.373088e+02 2.636 0.000

1029.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.7	+3.7	+4.3	+4.6

H298 (kcal/mol) = -132.07
S298 (cal/mol*K) = -37.88
G298 (kcal/mol) = -120.79

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C6F10(567), C6F12(281); F2(78), C6F12(281); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C6F10(567)=C6F12(281) 1.186544e+02 2.636 1.235

1030.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.2	+4.0	+4.4	+4.8

H298 (kcal/mol) = -145.05
S298 (cal/mol*K) = -37.44
G298 (kcal/mol) = -133.90

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C6F10(568), C6F12(281); F2(78), C6F12(281); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C6F10(568)=C6F12(281) 1.186544e+02 2.636 0.000

1031.

⇔

halocarbene_recombination_double

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+6.5	+6.0	+5.6

H298 (kcal/mol) = -100.36
S298 (cal/mol*K) = -43.24
G298 (kcal/mol) = -87.48

! Template reaction: halocarbene_recombination_double ! Flux pairs: CF2(43), C6F12(281); C5F10(129), C6F12(281); ! From training reaction 1 used for CF ! Exact match found for rate rule [CF] ! Euclidian distance = 0 ! family: halocarbene_recombination_double CF2(43)+C5F10(129)=C6F12(281) 3.100000e+24 -3.800 2.830

1032.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.3	+6.8	+7.0	+7.1

H298 (kcal/mol) = -71.63
S298 (cal/mol*K) = -4.51
G298 (kcal/mol) = -70.28

! Template reaction: Disproportionation ! Flux pairs: OH(6), H2O(2); S(569), C6F12(281); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN- ! R_Ext-2R!H-R OH(6)+S(569)=H2O(2)+C6F12(281) 2.200000e+13 0.000 2.410

1033.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.2	+6.8	+7.0	+7.1

H298 (kcal/mol) = -69.67
S298 (cal/mol*K) = -6.44
G298 (kcal/mol) = -67.75

! Template reaction: Disproportionation ! Flux pairs: S(570), C6F12(281); OH(6), H2O(2); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN- ! R_Ext-2R!H-R OH(6)+S(570)=H2O(2)+C6F12(281) 2.200000e+13 0.000 2.662

1034.

⇔

1,3_Insertion_ROR

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-19.9	-6.9	-2.4	+0.0

H298 (kcal/mol) = -34.90
S298 (cal/mol*K) = -35.46
G298 (kcal/mol) = -24.33

! Template reaction: 1,3_Insertion_ROR ! Flux pairs: H2O(2), S(571); C6F12(281), S(571); ! Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/disub;H_OH] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,3_Insertion_ROR H2O(2)+C6F12(281)=S(571) 5.720901e+02 2.818 55.400

1035.

⇔

1,3_Insertion_ROR

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-19.9	-6.9	-2.4	+0.0

H298 (kcal/mol) = -33.44
S298 (cal/mol*K) = -36.10
G298 (kcal/mol) = -22.68

! Template reaction: 1,3_Insertion_ROR ! Flux pairs: H2O(2), S(572); C6F12(281), S(572); ! Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/disub;H_OH] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,3_Insertion_ROR H2O(2)+C6F12(281)=S(572) 5.720901e+02 2.818 55.400

1036.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-17.3	-8.3	-3.0	+0.8

H298 (kcal/mol) = -122.22
S298 (cal/mol*K) = -42.42
G298 (kcal/mol) = -109.57

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C2HF3(370), C5HF9(452); C3F6(573), C5HF9(452); ! Estimated from node CC ! Multiplied by reaction path degeneracy 3.0 C2HF3(370)+C3F6(573)=C5HF9(452) 4.022820e-93 30.038 0.000

1037.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-17.3	-8.3	-3.0	+0.8

H298 (kcal/mol) = -84.71
S298 (cal/mol*K) = -43.70
G298 (kcal/mol) = -71.68

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C5HF9(452); C4HF7(562), C5HF9(452); ! Estimated from node CC ! Multiplied by reaction path degeneracy 3.0 CF2(43)+C4HF7(562)=C5HF9(452) 4.022820e-93 30.038 0.000

1038.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-10.7	-2.7	+0.4	+2.1

Arrhenius(A=(6.68018e-11,'m^3/(mol*s)'), n=4.72997, Ea=(127.695,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s',), comment="""Estimated from node CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s""")

H298 (kcal/mol) = -57.11
S298 (cal/mol*K) = -39.35
G298 (kcal/mol) = -45.39

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C5HF9(452); C4HF7(574), C5HF9(452); ! Estimated from node CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s CF2(43)+C4HF7(574)=C5HF9(452) 6.680180e-05 4.730 30.520

1039.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.7	+3.9	+4.8	+5.2

Arrhenius(A=(22.4644,'m^3/(mol*s)'), n=1.4485, Ea=(33.9295,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HY_N-3Br1sCCl1sF1sHI1s->F1s_N-4Br1sCl1sF1sI1s->Br1s_N-2Br1sCl1sF1sHI1s->H_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R',), comment="""Estimated from node HY_N-3Br1sCCl1sF1sHI1s->F1s_N-4Br1sCl1sF1sI1s->Br1s_N-2Br1sCl1sF1sHI1s->H_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R""")

H298 (kcal/mol) = -70.09
S298 (cal/mol*K) = -37.92
G298 (kcal/mol) = -58.79

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C5F8(448), C5HF9(452); HF(38), C5HF9(452); ! Estimated from node ! HY_N-3Br1sCCl1sF1sHI1s->F1s_N-4Br1sCl1sF1sI1s->Br1s_N-2Br1sCl1sF1sHI1s->H_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R HF(38)+C5F8(448)=C5HF9(452) 2.246440e+07 1.448 8.109

1040.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-9.6	-1.6	+1.4	+3.1

Arrhenius(A=(9.6096e-10,'m^3/(mol*s)'), n=4.66895, Ea=(126.274,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.17521033742536213, var=13.662879193128079, Tref=1000.0, N=2, data_mean=0.0, correlation='CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s',), comment="""Estimated from node CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s Multiplied by reaction path degeneracy 8.0""")

H298 (kcal/mol) = -89.55
S298 (cal/mol*K) = -34.54
G298 (kcal/mol) = -79.26

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CHF(40), C5HF9(452); C4F8(246), C5HF9(452); ! Estimated from node CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s ! Multiplied by reaction path degeneracy 8.0 CHF(40)+C4F8(246)=C5HF9(452) 9.609600e-04 4.669 30.180

1041.

⇔

Birad_recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+10.5	+10.9	+11.0	+11.0

H298 (kcal/mol) = -63.98
S298 (cal/mol*K) = -14.78
G298 (kcal/mol) = -59.58

! Template reaction: Birad_recombination ! Flux pairs: C5HF9(575), C5HF9(452); ! Estimated using template [R4_SSS;C_rad_out_single;Cpri_rad_out_single] for rate rule [R4_SSS;C_rad_out_noH;Cpri_rad_out_noH] ! Euclidian distance = 1.4142135623730951 ! family: Birad_recombination C5HF9(575)=C5HF9(452) 1.620000e+12 -0.305 1.980

1042.

⇔

Birad_recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+10.5	+10.9	+11.0	+11.0

H298 (kcal/mol) = -67.78
S298 (cal/mol*K) = -16.16
G298 (kcal/mol) = -62.96

! Template reaction: Birad_recombination ! Flux pairs: C5HF9(436), C5HF9(452); ! Estimated using template [R4_SSS;C_rad_out_single;Cpri_rad_out_single] for rate rule [R4_SSS;C_rad_out_noH;Cpri_rad_out_noH] ! Euclidian distance = 1.4142135623730951 ! family: Birad_recombination C5HF9(436)=C5HF9(452) 1.620000e+12 -0.305 1.980

1043.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+7.3	+7.2	+7.0

H298 (kcal/mol) = -101.33
S298 (cal/mol*K) = -34.97
G298 (kcal/mol) = -90.91

! Template reaction: R_Recombination ! Flux pairs: C5HF8(576), C5HF9(452); F(37), C5HF9(452); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing F(37)+C5HF8(576)=C5HF9(452) 1.719050e+16 -0.967 0.000

1044.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+7.3	+7.2	+7.0

H298 (kcal/mol) = -116.90
S298 (cal/mol*K) = -40.39
G298 (kcal/mol) = -104.86

! Template reaction: R_Recombination ! Flux pairs: C5HF8(577), C5HF9(452); F(37), C5HF9(452); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing F(37)+C5HF8(577)=C5HF9(452) 1.719050e+16 -0.967 0.000

1045.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+7.3	+7.2	+7.0

H298 (kcal/mol) = -114.83
S298 (cal/mol*K) = -38.73
G298 (kcal/mol) = -103.29

! Template reaction: R_Recombination ! Flux pairs: C5HF8(578), C5HF9(452); F(37), C5HF9(452); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing F(37)+C5HF8(578)=C5HF9(452) 1.719050e+16 -0.967 0.000

1046.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+6.0	+6.0	+6.0

Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(0.35673,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")

H298 (kcal/mol) = -114.71
S298 (cal/mol*K) = -35.31
G298 (kcal/mol) = -104.19

! Template reaction: R_Recombination ! Flux pairs: C5HF8(579), C5HF9(452); F(37), C5HF9(452); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+C5HF8(579)=C5HF9(452) 1.000000e+12 0.000 0.085

1047.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.2	+7.1	+7.0

H298 (kcal/mol) = -91.13
S298 (cal/mol*K) = -45.87
G298 (kcal/mol) = -77.46

! Template reaction: R_Recombination ! Flux pairs: CHF2(82), C5HF9(452); C4F7(445), C5HF9(452); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing_Ext-2R-R CHF2(82)+C4F7(445)=C5HF9(452) 1.178850e+16 -0.943 0.000

1049.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.5	+3.6	+4.2	+4.6

Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(6.50581,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -127.04
S298 (cal/mol*K) = -36.20
G298 (kcal/mol) = -116.25

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C5HF7(580), C5HF9(452); F2(78), C5HF9(452); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C5HF7(580)=C5HF9(452) 1.186544e+02 2.636 1.555

1050.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.6	+3.7	+4.2	+4.6

Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(5.94071,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -129.07
S298 (cal/mol*K) = -33.04
G298 (kcal/mol) = -119.23

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C5HF7(581), C5HF9(452); F2(78), C5HF9(452); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C5HF7(581)=C5HF9(452) 1.186544e+02 2.636 1.420

1051.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.2	+4.0	+4.4	+4.8

H298 (kcal/mol) = -138.18
S298 (cal/mol*K) = -37.22
G298 (kcal/mol) = -127.09

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C5HF7(582), C5HF9(452); F2(78), C5HF9(452); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C5HF7(582)=C5HF9(452) 1.186544e+02 2.636 0.000

1052.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-19.1	-6.6	-2.4	-0.2

Arrhenius(A=(281.116,'m^3/(mol*s)'), n=1.03051, Ea=(232.803,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.17160344105964337, var=17.74244203879562, Tref=1000.0, N=7, data_mean=0.0, correlation='HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R',), comment="""Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R""")

H298 (kcal/mol) = -16.25
S298 (cal/mol*K) = -29.24
G298 (kcal/mol) = -7.54

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C5F8(440), C5HF9(452); HF(38), C5HF9(452); ! Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R HF(38)+C5F8(440)=C5HF9(452) 2.811160e+08 1.031 55.641

1053.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-33.1	-13.9	-7.3	-3.8

Arrhenius(A=(2.22791e-07,'m^3/(mol*s)'), n=3.59921, Ea=(346.393,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CC_N-2Br1sCl1sF1sHI1s->H',), comment="""Estimated from node CC_N-2Br1sCl1sF1sHI1s->H""")

H298 (kcal/mol) = -52.75
S298 (cal/mol*K) = -40.26
G298 (kcal/mol) = -40.75

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C3HF7(232); C2HF5(81), C3HF7(232); ! Estimated from node CC_N-2Br1sCl1sF1sHI1s->H CF2(43)+C2HF5(81)=C3HF7(232) 2.227910e-01 3.599 82.790 DUPLICATE

1054.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-3.1	+3.2	+4.2	+4.3

Arrhenius(A=(1.40188e+54,'m^3/(mol*s)'), n=-13.541, Ea=(198.509,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 4.0""")

H298 (kcal/mol) = -75.06
S298 (cal/mol*K) = -39.62
G298 (kcal/mol) = -63.25

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C2HF3(370), C3HF7(232); CF4(44), C3HF7(232); ! Estimated from node Root ! Multiplied by reaction path degeneracy 4.0 CF4(44)+C2HF3(370)=C3HF7(232) 1.401876e+60 -13.541 47.445

1055.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-3.2	+3.1	+4.1	+4.2

Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(197.919,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -75.43
S298 (cal/mol*K) = -39.24
G298 (kcal/mol) = -63.74

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C2F4(142), C3HF7(232); CHF3(42), C3HF7(232); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 CHF3(42)+C2F4(142)=C3HF7(232) 1.051407e+60 -13.541 47.304

1056.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-11.4	-3.0	+0.2	+1.9

Arrhenius(A=(6.68018e-11,'m^3/(mol*s)'), n=4.72997, Ea=(134.176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s',), comment="""Estimated from node CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s""")

H298 (kcal/mol) = -52.75
S298 (cal/mol*K) = -40.26
G298 (kcal/mol) = -40.75

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C3HF7(232); C2HF5(81), C3HF7(232); ! Estimated from node CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s CF2(43)+C2HF5(81)=C3HF7(232) 6.680180e-05 4.730 32.069 DUPLICATE

1058.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-12.4	-3.0	+0.4	+2.2

Arrhenius(A=(2.97699e-05,'m^3/(mol*s)'), n=3.30609, Ea=(160.626,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s',), comment="""Estimated from node CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s Multiplied by reaction path degeneracy 6.0""")

H298 (kcal/mol) = -79.30
S298 (cal/mol*K) = -35.66
G298 (kcal/mol) = -68.68

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CHF(40), C3HF7(232); C2F6(53), C3HF7(232); ! Estimated from node CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s ! Multiplied by reaction path degeneracy 6.0 CHF(40)+C2F6(53)=C3HF7(232) 2.976990e+01 3.306 38.391

1059.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-24.7	-9.5	-4.2	-1.4

Arrhenius(A=(4.00746e-06,'m^3/(mol*s)'), n=3.3552, Ea=(270.993,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R',), comment="""Estimated from node CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -52.75
S298 (cal/mol*K) = -40.26
G298 (kcal/mol) = -40.75

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C3HF7(232); C2HF5(81), C3HF7(232); ! Estimated from node CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R ! Multiplied by reaction path degeneracy 3.0 CF2(43)+C2HF5(81)=C3HF7(232) 4.007460e+00 3.355 64.769 DUPLICATE

1060.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+6.0	+6.0	+6.0

Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(0.26527,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")

H298 (kcal/mol) = -115.02
S298 (cal/mol*K) = -38.96
G298 (kcal/mol) = -103.41

! Template reaction: R_Recombination ! Flux pairs: C3HF6(583), C3HF7(232); F(37), C3HF7(232); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+C3HF6(583)=C3HF7(232) 1.000000e+12 0.000 0.063

1061.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+6.0	+6.0	+6.0

Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(0.463268,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")

H298 (kcal/mol) = -114.36
S298 (cal/mol*K) = -35.37
G298 (kcal/mol) = -103.82

! Template reaction: R_Recombination ! Flux pairs: C3HF6(584), C3HF7(232); F(37), C3HF7(232); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+C3HF6(584)=C3HF7(232) 1.000000e+12 0.000 0.111

1062.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+6.0	+6.0	+6.0

H298 (kcal/mol) = -122.77
S298 (cal/mol*K) = -38.60
G298 (kcal/mol) = -111.27

! Template reaction: R_Recombination ! Flux pairs: C3HF6(376), C3HF7(232); F(37), C3HF7(232); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+C3HF6(376)=C3HF7(232) 1.000000e+12 0.000 0.000

1063.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -89.96
S298 (cal/mol*K) = -45.93
G298 (kcal/mol) = -76.27

! Template reaction: R_Recombination ! Flux pairs: CHF2(82), C3HF7(232); C2F5(153), C3HF7(232); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -9.1 to 0.0 kJ/mol. CHF2(82)+C2F5(153)=C3HF7(232) 2.631310e-05 4.712 0.000

1064.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -92.30
S298 (cal/mol*K) = -46.88
G298 (kcal/mol) = -78.33

! Template reaction: R_Recombination ! Flux pairs: C2HF4(69), C3HF7(232); CF3(45), C3HF7(232); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -11.9 to 0.0 kJ/mol. CF3(45)+C2HF4(69)=C3HF7(232) 2.631310e-05 4.712 0.000

1066.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.7	+3.7	+4.3	+4.7

Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(4.84368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -133.41
S298 (cal/mol*K) = -36.40
G298 (kcal/mol) = -122.56

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C3HF5(585), C3HF7(232); F2(78), C3HF7(232); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C3HF5(585)=C3HF7(232) 1.186544e+02 2.636 1.158

1067.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.2	+4.0	+4.4	+4.8

H298 (kcal/mol) = -145.90
S298 (cal/mol*K) = -39.88
G298 (kcal/mol) = -134.02

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C3HF5(586), C3HF7(232); F2(78), C3HF7(232); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C3HF5(586)=C3HF7(232) 1.186544e+02 2.636 0.000

1069.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-32.9	-13.7	-7.0	-3.5

Arrhenius(A=(4.45582e-07,'m^3/(mol*s)'), n=3.59921, Ea=(346.846,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CC_N-2Br1sCl1sF1sHI1s->H',), comment="""Estimated from node CC_N-2Br1sCl1sF1sHI1s->H Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -52.52
S298 (cal/mol*K) = -41.36
G298 (kcal/mol) = -40.19

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C4HF9(188); C3HF7(232), C4HF9(188); ! Estimated from node CC_N-2Br1sCl1sF1sHI1s->H ! Multiplied by reaction path degeneracy 2.0 CF2(43)+C3HF7(232)=C4HF9(188) 4.455820e-01 3.599 82.898 DUPLICATE

1070.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-4.5	+2.4	+3.7	+3.8

Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(210.087,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -67.86
S298 (cal/mol*K) = -41.42
G298 (kcal/mol) = -55.52

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C3F6(140), C4HF9(188); CHF3(42), C4HF9(188); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 CHF3(42)+C3F6(140)=C4HF9(188) 1.051407e+60 -13.541 50.212

1071.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-2.9	+3.4	+4.4	+4.5

Arrhenius(A=(2.10281e+54,'m^3/(mol*s)'), n=-13.541, Ea=(197.791,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 6.0""")

H298 (kcal/mol) = -75.51
S298 (cal/mol*K) = -40.65
G298 (kcal/mol) = -63.40

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C2HF3(370), C4HF9(188); C2F6(53), C4HF9(188); ! Estimated from node Root ! Multiplied by reaction path degeneracy 6.0 C2F6(53)+C2HF3(370)=C4HF9(188) 2.102814e+60 -13.541 47.273

1072.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-4.4	+2.5	+3.8	+3.9

Arrhenius(A=(1.40188e+54,'m^3/(mol*s)'), n=-13.541, Ea=(210.83,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 4.0""")

H298 (kcal/mol) = -67.41
S298 (cal/mol*K) = -39.50
G298 (kcal/mol) = -55.64

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C3HF5(368), C4HF9(188); CF4(44), C4HF9(188); ! Estimated from node Root ! Multiplied by reaction path degeneracy 4.0 CF4(44)+C3HF5(368)=C4HF9(188) 1.401876e+60 -13.541 50.390

1073.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-3.4	+3.0	+4.1	+4.1

Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(199.428,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -74.48
S298 (cal/mol*K) = -41.26
G298 (kcal/mol) = -62.18

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C2F4(142), C4HF9(188); C2HF5(81), C4HF9(188); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 C2F4(142)+C2HF5(81)=C4HF9(188) 1.051407e+60 -13.541 47.664

1074.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-11.5	-3.0	+0.2	+1.9

Arrhenius(A=(6.68018e-11,'m^3/(mol*s)'), n=4.72997, Ea=(134.521,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s',), comment="""Estimated from node CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s""")

H298 (kcal/mol) = -52.52
S298 (cal/mol*K) = -41.36
G298 (kcal/mol) = -40.19

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C4HF9(188); C3HF7(232), C4HF9(188); ! Estimated from node CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s CF2(43)+C3HF7(232)=C4HF9(188) 6.680180e-05 4.730 32.151 DUPLICATE

1075.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+4.0	+4.8	+5.3

Arrhenius(A=(22.4644,'m^3/(mol*s)'), n=1.4485, Ea=(32.2315,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HY_N-3Br1sCCl1sF1sHI1s->F1s_N-4Br1sCl1sF1sI1s->Br1s_N-2Br1sCl1sF1sHI1s->H_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R',), comment="""Estimated from node HY_N-3Br1sCCl1sF1sHI1s->F1s_N-4Br1sCl1sF1sI1s->Br1s_N-2Br1sCl1sF1sHI1s->H_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R""")

H298 (kcal/mol) = -72.01
S298 (cal/mol*K) = -37.76
G298 (kcal/mol) = -60.76

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C4F8(127), C4HF9(188); HF(38), C4HF9(188); ! Estimated from node ! HY_N-3Br1sCCl1sF1sHI1s->F1s_N-4Br1sCl1sF1sI1s->Br1s_N-2Br1sCl1sF1sHI1s->H_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R HF(38)+C4F8(127)=C4HF9(188) 2.246440e+07 1.448 7.704

1076.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-12.4	-3.0	+0.4	+2.2

Arrhenius(A=(2.97699e-05,'m^3/(mol*s)'), n=3.30609, Ea=(160.547,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s',), comment="""Estimated from node CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s Multiplied by reaction path degeneracy 6.0""")

H298 (kcal/mol) = -79.36
S298 (cal/mol*K) = -37.40
G298 (kcal/mol) = -68.21

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CHF(40), C4HF9(188); C3F8(126), C4HF9(188); ! Estimated from node CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s ! Multiplied by reaction path degeneracy 6.0 CHF(40)+C3F8(126)=C4HF9(188) 2.976990e+01 3.306 38.372

1077.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-24.7	-9.5	-4.2	-1.4

Arrhenius(A=(4.00746e-06,'m^3/(mol*s)'), n=3.3552, Ea=(271.396,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R',), comment="""Estimated from node CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -52.52
S298 (cal/mol*K) = -41.36
G298 (kcal/mol) = -40.19

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C4HF9(188); C3HF7(232), C4HF9(188); ! Estimated from node CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R ! Multiplied by reaction path degeneracy 3.0 CF2(43)+C3HF7(232)=C4HF9(188) 4.007460e+00 3.355 64.865 DUPLICATE

1078.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+5.9	+6.0	+6.0

Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(1.02551,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")

H298 (kcal/mol) = -112.57
S298 (cal/mol*K) = -38.74
G298 (kcal/mol) = -101.02

! Template reaction: R_Recombination ! Flux pairs: C4HF8(587), C4HF9(188); F(37), C4HF9(188); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+C4HF8(587)=C4HF9(188) 1.000000e+12 0.000 0.245

1079.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.0	+6.0	+6.0

Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(0.909279,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")

H298 (kcal/mol) = -112.93
S298 (cal/mol*K) = -37.44
G298 (kcal/mol) = -101.77

! Template reaction: R_Recombination ! Flux pairs: C4HF8(588), C4HF9(188); F(37), C4HF9(188); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+C4HF8(588)=C4HF9(188) 1.000000e+12 0.000 0.217

1080.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.0	+6.0	+6.0

Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(0.593547,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")

H298 (kcal/mol) = -113.94
S298 (cal/mol*K) = -36.67
G298 (kcal/mol) = -103.01

! Template reaction: R_Recombination ! Flux pairs: C4HF8(589), C4HF9(188); F(37), C4HF9(188); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+C4HF8(589)=C4HF9(188) 1.000000e+12 0.000 0.142

1081.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+6.0	+6.0	+6.0

H298 (kcal/mol) = -122.10
S298 (cal/mol*K) = -37.39
G298 (kcal/mol) = -110.95

! Template reaction: R_Recombination ! Flux pairs: C4HF8(252), C4HF9(188); F(37), C4HF9(188); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+C4HF8(252)=C4HF9(188) 1.000000e+12 0.000 0.000

1082.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -87.42
S298 (cal/mol*K) = -49.71
G298 (kcal/mol) = -72.61

! Template reaction: R_Recombination ! Flux pairs: C2HF4(69), C4HF9(188); C2F5(153), C4HF9(188); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -6.0 to 0.0 kJ/mol. C2F5(153)+C2HF4(69)=C4HF9(188) 2.631310e-05 4.712 0.000

1083.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -88.10
S298 (cal/mol*K) = -47.23
G298 (kcal/mol) = -74.02

! Template reaction: R_Recombination ! Flux pairs: CHF2(82), C4HF9(188); C3F7(147), C4HF9(188); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -6.8 to 0.0 kJ/mol. CHF2(82)+C3F7(147)=C4HF9(188) 2.631310e-05 4.712 0.000

1084.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -89.88
S298 (cal/mol*K) = -47.78
G298 (kcal/mol) = -75.64

! Template reaction: R_Recombination ! Flux pairs: C3HF6(376), C4HF9(188); CF3(45), C4HF9(188); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -9.0 to 0.0 kJ/mol. CF3(45)+C3HF6(376)=C4HF9(188) 2.631310e-05 4.712 0.000

1086.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.7	+3.7	+4.3	+4.7

Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(4.51373,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -134.83
S298 (cal/mol*K) = -38.89
G298 (kcal/mol) = -123.24

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C4HF7(590), C4HF9(188); F2(78), C4HF9(188); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C4HF7(590)=C4HF9(188) 1.186544e+02 2.636 1.079

1087.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.6	+3.7	+4.3	+4.6

Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(5.21877,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -131.86
S298 (cal/mol*K) = -37.40
G298 (kcal/mol) = -120.71

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C4HF7(591), C4HF9(188); F2(78), C4HF9(188); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C4HF7(591)=C4HF9(188) 1.186544e+02 2.636 1.247

1088.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.2	+4.0	+4.4	+4.8

H298 (kcal/mol) = -144.35
S298 (cal/mol*K) = -40.37
G298 (kcal/mol) = -132.31

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C4HF7(549), C4HF9(188); F2(78), C4HF9(188); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C4HF7(549)=C4HF9(188) 1.186544e+02 2.636 0.000

1089.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-14.9	-5.0	-1.6	+0.1

Arrhenius(A=(4.14111,'m^3/(mol*s)'), n=1.29695, Ea=(182.426,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R',), comment="""Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R""")

H298 (kcal/mol) = -23.90
S298 (cal/mol*K) = -35.12
G298 (kcal/mol) = -13.44

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C4F8(178), C4HF9(188); HF(38), C4HF9(188); ! Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R HF(38)+C4F8(178)=C4HF9(188) 4.141110e+06 1.297 43.601

1090.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-17.2	-8.2	-2.9	+0.9

H298 (kcal/mol) = -109.39
S298 (cal/mol*K) = -42.79
G298 (kcal/mol) = -96.64

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C2HF3(370), S(515); C4F8(246), S(515); ! Estimated from node CC ! Multiplied by reaction path degeneracy 4.0 C2HF3(370)+C4F8(246)=S(515) 5.363760e-93 30.038 0.000

1091.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-17.2	-8.2	-2.9	+0.9

H298 (kcal/mol) = -76.15
S298 (cal/mol*K) = -44.62
G298 (kcal/mol) = -62.86

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(515); C5HF9(452), S(515); ! Estimated from node CC ! Multiplied by reaction path degeneracy 4.0 CF2(43)+C5HF9(452)=S(515) 5.363760e-93 30.038 0.000

1092.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-10.7	-2.7	+0.4	+2.1

H298 (kcal/mol) = -57.11
S298 (cal/mol*K) = -39.35
G298 (kcal/mol) = -45.39

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(515); C5HF9(592), S(515); ! Estimated from node CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s CF2(43)+C5HF9(592)=S(515) 6.680180e-05 4.730 30.520

1093.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.7	+3.9	+4.8	+5.2

H298 (kcal/mol) = -70.09
S298 (cal/mol*K) = -37.92
G298 (kcal/mol) = -58.79

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C6F10(511), S(515); HF(38), S(515); ! Estimated from node ! HY_N-3Br1sCCl1sF1sHI1s->F1s_N-4Br1sCl1sF1sI1s->Br1s_N-2Br1sCl1sF1sHI1s->H_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R HF(38)+C6F10(511)=S(515) 2.246440e+07 1.448 8.109

1094.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-9.5	-1.5	+1.5	+3.2

Arrhenius(A=(1.2012e-09,'m^3/(mol*s)'), n=4.66895, Ea=(126.274,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.17521033742536213, var=13.662879193128079, Tref=1000.0, N=2, data_mean=0.0, correlation='CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s',), comment="""Estimated from node CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s Multiplied by reaction path degeneracy 10.0""")

H298 (kcal/mol) = -89.55
S298 (cal/mol*K) = -34.10
G298 (kcal/mol) = -79.39

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CHF(40), S(515); C5F10(253), S(515); ! Estimated from node CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s ! Multiplied by reaction path degeneracy 10.0 CHF(40)+C5F10(253)=S(515) 1.201200e-03 4.669 30.180

1095.

⇔

Birad_recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+10.0	+10.5	+10.6	+10.7

Arrhenius(A=(7.76e+09,'s^-1'), n=0.311, Ea=(7.1128,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5_SSSS;C_rad_out_single;Cpri_rad_out_single] for rate rule [R5_SSSS;C_rad_out_noH;Cpri_rad_out_noH] Euclidian distance = 1.4142135623730951 family: Birad_recombination""")

H298 (kcal/mol) = -84.18
S298 (cal/mol*K) = -17.29
G298 (kcal/mol) = -79.03

! Template reaction: Birad_recombination ! Flux pairs: S(593), S(515); ! Estimated using template [R5_SSSS;C_rad_out_single;Cpri_rad_out_single] for rate rule [R5_SSSS;C_rad_out_noH;Cpri_rad_out_noH] ! Euclidian distance = 1.4142135623730951 ! family: Birad_recombination S(593)=S(515) 7.760000e+09 0.311 1.700

1096.

⇔

Birad_recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+10.0	+10.5	+10.6	+10.7

H298 (kcal/mol) = -88.80
S298 (cal/mol*K) = -19.33
G298 (kcal/mol) = -83.04

! Template reaction: Birad_recombination ! Flux pairs: S(594), S(515); ! Estimated using template [R5_SSSS;C_rad_out_single;Cpri_rad_out_single] for rate rule [R5_SSSS;C_rad_out_noH;Cpri_rad_out_noH] ! Euclidian distance = 1.4142135623730951 ! family: Birad_recombination S(594)=S(515) 7.760000e+09 0.311 1.700

1097.

⇔

Birad_recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+10.0	+10.5	+10.6	+10.7

H298 (kcal/mol) = -92.60
S298 (cal/mol*K) = -20.71
G298 (kcal/mol) = -86.43

! Template reaction: Birad_recombination ! Flux pairs: S(499), S(515); ! Estimated using template [R5_SSSS;C_rad_out_single;Cpri_rad_out_single] for rate rule [R5_SSSS;C_rad_out_noH;Cpri_rad_out_noH] ! Euclidian distance = 1.4142135623730951 ! family: Birad_recombination S(499)=S(515) 7.760000e+09 0.311 1.700

1098.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+7.3	+7.2	+7.0

H298 (kcal/mol) = -101.33
S298 (cal/mol*K) = -34.97
G298 (kcal/mol) = -90.91

! Template reaction: R_Recombination ! Flux pairs: S(595), S(515); F(37), S(515); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing F(37)+S(595)=S(515) 1.719050e+16 -0.967 0.000

1099.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+7.3	+7.2	+7.0

H298 (kcal/mol) = -116.90
S298 (cal/mol*K) = -40.39
G298 (kcal/mol) = -104.86

! Template reaction: R_Recombination ! Flux pairs: S(596), S(515); F(37), S(515); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing F(37)+S(596)=S(515) 1.719050e+16 -0.967 0.000

1100.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+7.3	+7.2	+7.0

H298 (kcal/mol) = -113.76
S298 (cal/mol*K) = -40.53
G298 (kcal/mol) = -101.68

! Template reaction: R_Recombination ! Flux pairs: S(597), S(515); F(37), S(515); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing F(37)+S(597)=S(515) 1.719050e+16 -0.967 0.000

1101.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+6.0	+6.0	+6.0

H298 (kcal/mol) = -114.71
S298 (cal/mol*K) = -35.31
G298 (kcal/mol) = -104.19

! Template reaction: R_Recombination ! Flux pairs: S(598), S(515); F(37), S(515); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(598)=S(515) 1.000000e+12 0.000 0.085

1102.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.2	+7.1	+7.0

H298 (kcal/mol) = -90.06
S298 (cal/mol*K) = -47.67
G298 (kcal/mol) = -75.85

! Template reaction: R_Recombination ! Flux pairs: CHF2(82), S(515); C5F9(299), S(515); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing_Ext-2R-R CHF2(82)+C5F9(299)=S(515) 1.178850e+16 -0.943 0.000

1104.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.5	+3.6	+4.2	+4.6

Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(6.8111,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -125.99
S298 (cal/mol*K) = -35.95
G298 (kcal/mol) = -115.28

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C6HF9(599), S(515); F2(78), S(515); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C6HF9(599)=S(515) 1.186544e+02 2.636 1.628

1105.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.5	+3.6	+4.2	+4.6

Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(6.92543,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -125.60
S298 (cal/mol*K) = -31.66
G298 (kcal/mol) = -116.17

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C6HF9(600), S(515); F2(78), S(515); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C6HF9(600)=S(515) 1.186544e+02 2.636 1.655

1106.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.8	+3.8	+4.3	+4.7

Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(4.01214,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -137.13
S298 (cal/mol*K) = -36.97
G298 (kcal/mol) = -126.11

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C6HF9(601), S(515); F2(78), S(515); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C6HF9(601)=S(515) 1.186544e+02 2.636 0.959

1107.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.2	+4.0	+4.4	+4.8

H298 (kcal/mol) = -138.07
S298 (cal/mol*K) = -36.60
G298 (kcal/mol) = -127.16

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C6HF9(602), S(515); F2(78), S(515); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C6HF9(602)=S(515) 1.186544e+02 2.636 0.000

1108.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-19.8	-7.0	-2.6	-0.4

Arrhenius(A=(281.116,'m^3/(mol*s)'), n=1.03051, Ea=(239.57,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.17160344105964337, var=17.74244203879562, Tref=1000.0, N=7, data_mean=0.0, correlation='HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R',), comment="""Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R""")

H298 (kcal/mol) = -12.78
S298 (cal/mol*K) = -27.86
G298 (kcal/mol) = -4.48

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C6F10(503), S(515); HF(38), S(515); ! Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R HF(38)+C6F10(503)=S(515) 2.811160e+08 1.031 57.259

1109.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-4.4	+2.5	+3.8	+3.9

Arrhenius(A=(1.40188e+54,'m^3/(mol*s)'), n=-13.541, Ea=(210.558,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 4.0""")

H298 (kcal/mol) = -67.57
S298 (cal/mol*K) = -38.73
G298 (kcal/mol) = -56.03

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C3F6(190); CF2CF2(61), C3F6(190); ! Estimated from node Root ! Multiplied by reaction path degeneracy 4.0 CF2(43)+CF2CF2(61)=C3F6(190) 1.401876e+60 -13.541 50.325

1110.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.3	+6.3	+6.3	+6.3

Arrhenius(A=(2e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C Multiplied by reaction path degeneracy 2.0 Ea raised from -0.6 to 0.0 kJ/mol.""")

H298 (kcal/mol) = -118.10
S298 (cal/mol*K) = -36.80
G298 (kcal/mol) = -107.13

! Template reaction: R_Recombination ! Flux pairs: C3F5(228), C3F6(190); F(37), C3F6(190); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C ! Multiplied by reaction path degeneracy 2.0 ! Ea raised from -0.6 to 0.0 kJ/mol. F(37)+C3F5(228)=C3F6(190) 2.000000e+12 0.000 0.000

1111.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.7	+7.7	+7.7	+7.7

Arrhenius(A=(5e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_N-2CF->C Ea raised from -0.4 to 0.0 kJ/mol.""")

H298 (kcal/mol) = -117.39
S298 (cal/mol*K) = -36.25
G298 (kcal/mol) = -106.59

! Template reaction: R_Recombination ! Flux pairs: C3F5(603), C3F6(190); F(37), C3F6(190); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_N-2CF->C ! Ea raised from -0.4 to 0.0 kJ/mol. F(37)+C3F5(603)=C3F6(190) 5.000000e+13 0.000 0.000

1112.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+6.0	+6.0	+6.0

H298 (kcal/mol) = -124.11
S298 (cal/mol*K) = -34.80
G298 (kcal/mol) = -113.73

! Template reaction: R_Recombination ! Flux pairs: C3F5(604), C3F6(190); F(37), C3F6(190); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+C3F5(604)=C3F6(190) 1.000000e+12 0.000 0.000

1113.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -107.62
S298 (cal/mol*K) = -44.60
G298 (kcal/mol) = -94.33

! Template reaction: R_Recombination ! Flux pairs: C2F3(297), C3F6(190); CF3(45), C3F6(190); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -29.1 to 0.0 kJ/mol. CF3(45)+C2F3(297)=C3F6(190) 2.631310e-05 4.712 0.000

1114.

⇔

Singlet_Carbene_Intra_Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.4	+7.6	+9.7	+10.8

Arrhenius(A=(1.1462e+11,'s^-1'), n=0.827, Ea=(113.677,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CCY',), comment="""Estimated from node CCY Multiplied by reaction path degeneracy 6.0""")

H298 (kcal/mol) = -60.70
S298 (cal/mol*K) = -17.80
G298 (kcal/mol) = -55.40

! Template reaction: Singlet_Carbene_Intra_Disproportionation ! Flux pairs: C3F6(605), C3F6(190); ! Estimated from node CCY ! Multiplied by reaction path degeneracy 6.0 C3F6(605)=C3F6(190) 1.146198e+11 0.827 27.170

1115.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.5	+4.3	+4.7	+5.1

H298 (kcal/mol) = -143.79
S298 (cal/mol*K) = -36.48
G298 (kcal/mol) = -132.92

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C3F4(606), C3F6(190); F2(78), C3F6(190); ! Estimated from node YY ! Multiplied by reaction path degeneracy 4.0 F2(78)+C3F4(606)=C3F6(190) 2.373088e+02 2.636 0.000

1116.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.2	+4.0	+4.4	+4.8

H298 (kcal/mol) = -144.60
S298 (cal/mol*K) = -35.68
G298 (kcal/mol) = -133.97

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C3F4(607), C3F6(190); F2(78), C3F6(190); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C3F4(607)=C3F6(190) 1.186544e+02 2.636 0.000

1117.

⇔

halocarbene_recombination_double

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+6.5	+6.0	+5.6

H298 (kcal/mol) = -104.98
S298 (cal/mol*K) = -41.81
G298 (kcal/mol) = -92.52

! Template reaction: halocarbene_recombination_double ! Flux pairs: CF2(43), C3F6(190); C2F4(142), C3F6(190); ! From training reaction 1 used for CF ! Exact match found for rate rule [CF] ! Euclidian distance = 0 ! family: halocarbene_recombination_double CF2(43)+C2F4(142)=C3F6(190) 3.100000e+24 -3.800 2.830

1118.

⇔

1,3_Insertion_ROR

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-19.9	-6.9	-2.4	+0.0

H298 (kcal/mol) = -35.57
S298 (cal/mol*K) = -35.78
G298 (kcal/mol) = -24.91

! Template reaction: 1,3_Insertion_ROR ! Flux pairs: H2O(2), S(608); C3F6(190), S(608); ! Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/disub;H_OH] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,3_Insertion_ROR H2O(2)+C3F6(190)=S(608) 5.720901e+02 2.818 55.400

1119.

⇔

1,3_Insertion_ROR

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-19.9	-6.9	-2.4	+0.0

H298 (kcal/mol) = -30.27
S298 (cal/mol*K) = -37.00
G298 (kcal/mol) = -19.25

! Template reaction: 1,3_Insertion_ROR ! Flux pairs: H2O(2), S(609); C3F6(190), S(609); ! Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/disub;H_OH] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,3_Insertion_ROR H2O(2)+C3F6(190)=S(609) 5.720901e+02 2.818 55.400

1120.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.3	+6.8	+7.0	+7.1

Arrhenius(A=(2.2e+07,'m^3/(mol*s)'), n=4.7343e-08, Ea=(9.91948,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN-R_Ext-2R!H-R',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN-R_Ext-2R!H-R""")

H298 (kcal/mol) = -71.95
S298 (cal/mol*K) = -4.72
G298 (kcal/mol) = -70.54

! Template reaction: Disproportionation ! Flux pairs: OH(6), H2O(2); C3HF6(610), C3F6(190); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN- ! R_Ext-2R!H-R OH(6)+C3HF6(610)=H2O(2)+C3F6(190) 2.200000e+13 0.000 2.371

1121.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.3	+6.8	+7.0	+7.1

Arrhenius(A=(2.2e+07,'m^3/(mol*s)'), n=4.7343e-08, Ea=(9.8409,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN-R_Ext-2R!H-R',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN-R_Ext-2R!H-R""")

H298 (kcal/mol) = -72.10
S298 (cal/mol*K) = -7.01
G298 (kcal/mol) = -70.01

! Template reaction: Disproportionation ! Flux pairs: C3HF6(583), C3F6(190); OH(6), H2O(2); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN- ! R_Ext-2R!H-R OH(6)+C3HF6(583)=H2O(2)+C3F6(190) 2.200000e+13 0.000 2.352

1122.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-7.4	+0.7	+2.4	+2.8

Arrhenius(A=(3.50469e+53,'m^3/(mol*s)'), n=-13.541, Ea=(233.236,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root""")

H298 (kcal/mol) = -54.07
S298 (cal/mol*K) = -40.87
G298 (kcal/mol) = -41.89

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C4HF7(549); C3HF5(586), C4HF7(549); ! Estimated from node Root CF2(43)+C3HF5(586)=C4HF7(549) 3.504690e+59 -13.541 55.745 DUPLICATE

1123.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.4	+4.5	+5.1	+4.9

Arrhenius(A=(1.40188e+54,'m^3/(mol*s)'), n=-13.541, Ea=(172.781,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 4.0""")

H298 (kcal/mol) = -91.87
S298 (cal/mol*K) = -40.57
G298 (kcal/mol) = -79.78

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C2HF3(370), C4HF7(549); CF2CF2(61), C4HF7(549); ! Estimated from node Root ! Multiplied by reaction path degeneracy 4.0 CF2CF2(61)+C2HF3(370)=C4HF7(549) 1.401876e+60 -13.541 41.296

1124.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-4.9	+2.2	+3.5	+3.7

Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(214.489,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -65.18
S298 (cal/mol*K) = -37.17
G298 (kcal/mol) = -54.10

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C3F4(270), C4HF7(549); CHF3(42), C4HF7(549); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 CHF3(42)+C3F4(270)=C4HF7(549) 1.051407e+60 -13.541 51.264

1125.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-11.2	-2.9	+0.2	+2.0

Arrhenius(A=(6.68018e-11,'m^3/(mol*s)'), n=4.72997, Ea=(132.189,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s',), comment="""Estimated from node CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s""")

H298 (kcal/mol) = -54.07
S298 (cal/mol*K) = -40.87
G298 (kcal/mol) = -41.89

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C4HF7(549); C3HF5(586), C4HF7(549); ! Estimated from node CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s CF2(43)+C3HF5(586)=C4HF7(549) 6.680180e-05 4.730 31.594 DUPLICATE

1126.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.4	+3.8	+4.7	+5.2

Arrhenius(A=(22.4644,'m^3/(mol*s)'), n=1.4485, Ea=(36.9612,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HY_N-3Br1sCCl1sF1sHI1s->F1s_N-4Br1sCl1sF1sI1s->Br1s_N-2Br1sCl1sF1sHI1s->H_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R',), comment="""Estimated from node HY_N-3Br1sCCl1sF1sHI1s->F1s_N-4Br1sCl1sF1sI1s->Br1s_N-2Br1sCl1sF1sHI1s->H_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R""")

H298 (kcal/mol) = -66.80
S298 (cal/mol*K) = -36.64
G298 (kcal/mol) = -55.88

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C4F6(399), C4HF7(549); HF(38), C4HF7(549); ! Estimated from node ! HY_N-3Br1sCCl1sF1sHI1s->F1s_N-4Br1sCl1sF1sI1s->Br1s_N-2Br1sCl1sF1sHI1s->H_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R HF(38)+C4F6(399)=C4HF7(549) 2.246440e+07 1.448 8.834

1127.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-12.5	-3.2	+0.1	+1.9

Arrhenius(A=(1.4885e-05,'m^3/(mol*s)'), n=3.30609, Ea=(158.747,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s',), comment="""Estimated from node CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -80.61
S298 (cal/mol*K) = -38.21
G298 (kcal/mol) = -69.23

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CHF(40), C4HF7(549); C3F6(190), C4HF7(549); ! Estimated from node CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s ! Multiplied by reaction path degeneracy 3.0 CHF(40)+C3F6(190)=C4HF7(549) 1.488495e+01 3.306 37.941

1128.

⇔

Intra_Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.1	+8.7	+10.0	+10.7

Arrhenius(A=(7.437e+08,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad] Euclidian distance = 0 family: Intra_Disproportionation""")

H298 (kcal/mol) = -55.96
S298 (cal/mol*K) = -7.27
G298 (kcal/mol) = -53.79

! Template reaction: Intra_Disproportionation ! Flux pairs: C4HF7(547), C4HF7(549); ! Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad] ! Euclidian distance = 0 ! family: Intra_Disproportionation C4HF7(547)=C4HF7(549) 7.437000e+08 1.045 15.153

1129.

⇔

Intra_Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+8.3	+8.8	+9.1

Arrhenius(A=(5.14222e+08,'s^-1'), n=0.311, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4;Y_rad;XH_Rrad] for rate rule [R4radEndo;Y_rad;XH_Rrad] Euclidian distance = 1.0 family: Intra_Disproportionation""")

H298 (kcal/mol) = -54.00
S298 (cal/mol*K) = -9.19
G298 (kcal/mol) = -51.26

! Template reaction: Intra_Disproportionation ! Flux pairs: C4HF7(548), C4HF7(549); ! Estimated using template [R4;Y_rad;XH_Rrad] for rate rule [R4radEndo;Y_rad;XH_Rrad] ! Euclidian distance = 1.0 ! family: Intra_Disproportionation C4HF7(548)=C4HF7(549) 5.142224e+08 0.311 5.969

1130.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.6	+5.8	+5.9	+5.9

Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(4.05414,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")

H298 (kcal/mol) = -104.26
S298 (cal/mol*K) = -34.62
G298 (kcal/mol) = -93.94

! Template reaction: R_Recombination ! Flux pairs: C4HF6(611), C4HF7(549); F(37), C4HF7(549); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+C4HF6(611)=C4HF7(549) 1.000000e+12 0.000 0.969

1131.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+6.0	+6.0	+6.0

Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(0.0687106,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")

H298 (kcal/mol) = -115.68
S298 (cal/mol*K) = -37.26
G298 (kcal/mol) = -104.58

! Template reaction: R_Recombination ! Flux pairs: C4HF6(612), C4HF7(549); F(37), C4HF7(549); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+C4HF6(612)=C4HF7(549) 1.000000e+12 0.000 0.016

1132.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+9.0	+8.9	+8.8	+8.8

H298 (kcal/mol) = -116.08
S298 (cal/mol*K) = -35.95
G298 (kcal/mol) = -105.37

! Template reaction: R_Recombination ! Flux pairs: C4HF6(613), C4HF7(549); F(37), C4HF7(549); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_Ext-5R!H-R F(37)+C4HF6(613)=C4HF7(549) 1.528870e+16 -0.421 0.000

1133.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+6.0	+6.0	+6.0

H298 (kcal/mol) = -123.89
S298 (cal/mol*K) = -36.02
G298 (kcal/mol) = -113.15

! Template reaction: R_Recombination ! Flux pairs: C4HF6(614), C4HF7(549); F(37), C4HF7(549); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+C4HF6(614)=C4HF7(549) 1.000000e+12 0.000 0.000

1134.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+3.9	+4.7	+5.3

H298 (kcal/mol) = -85.46
S298 (cal/mol*K) = -44.85
G298 (kcal/mol) = -72.09

! Template reaction: R_Recombination ! Flux pairs: CHF2(82), C4HF7(549); C3F5(228), C4HF7(549); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 2.0 ! Ea raised from -3.5 to 0.0 kJ/mol. CHF2(82)+C3F5(228)=C4HF7(549) 5.262620e-05 4.712 0.000

1135.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -105.34
S298 (cal/mol*K) = -47.26
G298 (kcal/mol) = -91.26

! Template reaction: R_Recombination ! Flux pairs: C2HF4(69), C4HF7(549); C2F3(297), C4HF7(549); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -26.7 to 0.0 kJ/mol. C2F3(297)+C2HF4(69)=C4HF7(549) 2.631310e-05 4.712 0.000

1137.

⇔

Singlet_Carbene_Intra_Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.4	+6.9	+9.2	+10.3

Arrhenius(A=(5.73099e+10,'s^-1'), n=0.827, Ea=(120.889,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CCY',), comment="""Estimated from node CCY Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -55.62
S298 (cal/mol*K) = -19.89
G298 (kcal/mol) = -49.70

! Template reaction: Singlet_Carbene_Intra_Disproportionation ! Flux pairs: C4HF7(615), C4HF7(549); ! Estimated from node CCY ! Multiplied by reaction path degeneracy 3.0 C4HF7(615)=C4HF7(549) 5.730990e+10 0.827 28.893

1138.

⇔

Singlet_Carbene_Intra_Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.9	+6.2	+8.6	+9.9

Arrhenius(A=(3.82066e+10,'s^-1'), n=0.827, Ea=(131.387,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CCY',), comment="""Estimated from node CCY Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -48.56
S298 (cal/mol*K) = -2.45
G298 (kcal/mol) = -47.83

! Template reaction: Singlet_Carbene_Intra_Disproportionation ! Flux pairs: C4HF7(616), C4HF7(549); ! Estimated from node CCY ! Multiplied by reaction path degeneracy 2.0 C4HF7(616)=C4HF7(549) 3.820660e+10 0.827 31.402

1139.

⇔

1,3_sigmatropic_rearrangement

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-16.6	-1.3	+3.8	+6.4

Arrhenius(A=(7.45932e+11,'s^-1'), n=0.63878, Ea=(289.168,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='F_Ext-2R!H-R',), comment="""Estimated from node F_Ext-2R!H-R Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -9.52
S298 (cal/mol*K) = -1.49
G298 (kcal/mol) = -9.07

! Template reaction: 1,3_sigmatropic_rearrangement ! Flux pairs: C4HF7(549), C4HF7(590); ! Estimated from node F_Ext-2R!H-R ! Multiplied by reaction path degeneracy 2.0 C4HF7(549)=C4HF7(590) 7.459320e+11 0.639 69.113

1140.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.7	+3.7	+4.3	+4.6

Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(5.13418,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -132.20
S298 (cal/mol*K) = -34.62
G298 (kcal/mol) = -121.89

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C4HF5(617), C4HF7(549); F2(78), C4HF7(549); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C4HF5(617)=C4HF7(549) 1.186544e+02 2.636 1.227

1141.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.7	+3.8	+4.3	+4.7

Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(4.32662,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -135.67
S298 (cal/mol*K) = -38.71
G298 (kcal/mol) = -124.13

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C4HF5(618), C4HF7(549); F2(78), C4HF7(549); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C4HF5(618)=C4HF7(549) 1.186544e+02 2.636 1.034

1142.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-14.9	-4.9	-1.4	+0.4

Arrhenius(A=(8.28222,'m^3/(mol*s)'), n=1.29695, Ea=(185.033,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R',), comment="""Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -22.48
S298 (cal/mol*K) = -33.06
G298 (kcal/mol) = -12.63

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C4F6(539), C4HF7(549); HF(38), C4HF7(549); ! Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R ! Multiplied by reaction path degeneracy 2.0 HF(38)+C4F6(539)=C4HF7(549) 8.282220e+06 1.297 44.224

1143.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.2	+4.0	+4.4	+4.8

H298 (kcal/mol) = -143.70
S298 (cal/mol*K) = -36.74
G298 (kcal/mol) = -132.75

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C4HF5(619), C4HF7(549); F2(78), C4HF7(549); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C4HF5(619)=C4HF7(549) 1.186544e+02 2.636 0.000

1144.

⇔

halocarbene_recombination_double

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+6.5	+6.0	+5.6

H298 (kcal/mol) = -99.90
S298 (cal/mol*K) = -42.53
G298 (kcal/mol) = -87.23

! Template reaction: halocarbene_recombination_double ! Flux pairs: CF2(43), C4HF7(549); C3HF5(368), C4HF7(549); ! From training reaction 1 used for CF ! Exact match found for rate rule [CF] ! Euclidian distance = 0 ! family: halocarbene_recombination_double CF2(43)+C3HF5(368)=C4HF7(549) 3.100000e+24 -3.800 2.830

1145.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.3	+6.8	+7.0	+7.1

Arrhenius(A=(2.2e+07,'m^3/(mol*s)'), n=4.7343e-08, Ea=(9.64027,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN-R_Ext-2R!H-R',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN-R_Ext-2R!H-R""")

H298 (kcal/mol) = -72.49
S298 (cal/mol*K) = -2.99
G298 (kcal/mol) = -71.60

! Template reaction: Disproportionation ! Flux pairs: OH(6), H2O(2); S(620), C4HF7(549); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN- ! R_Ext-2R!H-R OH(6)+S(620)=H2O(2)+C4HF7(549) 2.200000e+13 0.000 2.304

1146.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.3	+6.8	+7.0	+7.1

Arrhenius(A=(2.2e+07,'m^3/(mol*s)'), n=4.7343e-08, Ea=(10.2253,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN-R_Ext-2R!H-R',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN-R_Ext-2R!H-R""")

H298 (kcal/mol) = -71.36
S298 (cal/mol*K) = -7.53
G298 (kcal/mol) = -69.11

! Template reaction: Disproportionation ! Flux pairs: S(621), C4HF7(549); OH(6), H2O(2); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN- ! R_Ext-2R!H-R OH(6)+S(621)=H2O(2)+C4HF7(549) 2.200000e+13 0.000 2.444

1147.

⇔

1,3_Insertion_ROR

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-19.9	-6.9	-2.4	+0.0

H298 (kcal/mol) = -35.37
S298 (cal/mol*K) = -36.17
G298 (kcal/mol) = -24.59

! Template reaction: 1,3_Insertion_ROR ! Flux pairs: H2O(2), S(622); C4HF7(549), S(622); ! Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/disub;H_OH] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,3_Insertion_ROR H2O(2)+C4HF7(549)=S(622) 5.720901e+02 2.818 55.400

1148.

⇔

1,3_Insertion_ROR

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-19.9	-6.9	-2.4	+0.0

H298 (kcal/mol) = -33.90
S298 (cal/mol*K) = -36.81
G298 (kcal/mol) = -22.93

! Template reaction: 1,3_Insertion_ROR ! Flux pairs: H2O(2), S(623); C4HF7(549), S(623); ! Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/disub;H_OH] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,3_Insertion_ROR H2O(2)+C4HF7(549)=S(623) 5.720901e+02 2.818 55.400

1149.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-34.1	-14.2	-7.3	-3.7

Arrhenius(A=(6.68373e-07,'m^3/(mol*s)'), n=3.59921, Ea=(360.435,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CC_N-2Br1sCl1sF1sHI1s->H',), comment="""Estimated from node CC_N-2Br1sCl1sF1sHI1s->H Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -45.68
S298 (cal/mol*K) = -39.94
G298 (kcal/mol) = -33.78

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(280); C4HF9(188), S(280); ! Estimated from node CC_N-2Br1sCl1sF1sHI1s->H ! Multiplied by reaction path degeneracy 3.0 CF2(43)+C4HF9(188)=S(280) 6.683730e-01 3.599 86.146 DUPLICATE

1150.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-5.4	+2.1	+3.6	+3.8

H298 (kcal/mol) = -61.02
S298 (cal/mol*K) = -39.10
G298 (kcal/mol) = -49.37

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C3HF5(368), S(280); C2F6(53), S(280); ! Estimated from node Root ! Multiplied by reaction path degeneracy 6.0 C2F6(53)+C3HF5(368)=S(280) 2.102814e+60 -13.541 52.918

1152.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-5.4	+2.0	+3.4	+3.6

Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(218.807,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -62.58
S298 (cal/mol*K) = -40.71
G298 (kcal/mol) = -50.45

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C4F8(127), S(280); CHF3(42), S(280); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 CHF3(42)+C4F8(127)=S(280) 1.051407e+60 -13.541 52.296

1153.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-4.0	+2.8	+4.0	+4.2

Arrhenius(A=(2.10281e+54,'m^3/(mol*s)'), n=-13.541, Ea=(208.675,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 6.0""")

H298 (kcal/mol) = -68.73
S298 (cal/mol*K) = -40.97
G298 (kcal/mol) = -56.52

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C2HF3(370), S(280); C3F8(126), S(280); ! Estimated from node Root ! Multiplied by reaction path degeneracy 6.0 C2HF3(370)+C3F8(126)=S(280) 2.102814e+60 -13.541 49.874

1154.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-5.4	+2.0	+3.5	+3.7

H298 (kcal/mol) = -61.76
S298 (cal/mol*K) = -39.37
G298 (kcal/mol) = -50.03

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C4HF7(616), S(280); CF4(44), S(280); ! Estimated from node Root ! Multiplied by reaction path degeneracy 4.0 CF4(44)+C4HF7(616)=S(280) 1.401876e+60 -13.541 52.624

1155.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-4.5	+2.4	+3.7	+3.8

Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(210.821,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -67.41
S298 (cal/mol*K) = -40.94
G298 (kcal/mol) = -55.21

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C2F4(142), S(280); C3HF7(232), S(280); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 C2F4(142)+C3HF7(232)=S(280) 1.051407e+60 -13.541 50.388

1156.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-12.6	-3.6	-0.2	+1.6

Arrhenius(A=(6.68018e-11,'m^3/(mol*s)'), n=4.72997, Ea=(145.1,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s',), comment="""Estimated from node CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s""")

H298 (kcal/mol) = -45.68
S298 (cal/mol*K) = -39.94
G298 (kcal/mol) = -33.78

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(280); C4HF9(188), S(280); ! Estimated from node CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s CF2(43)+C4HF9(188)=S(280) 6.680180e-05 4.730 34.680 DUPLICATE

1157.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.4	+3.7	+4.7	+5.2

Arrhenius(A=(22.4644,'m^3/(mol*s)'), n=1.4485, Ea=(37.376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HY_N-3Br1sCCl1sF1sHI1s->F1s_N-4Br1sCl1sF1sI1s->Br1s_N-2Br1sCl1sF1sHI1s->H_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R',), comment="""Estimated from node HY_N-3Br1sCCl1sF1sHI1s->F1s_N-4Br1sCl1sF1sI1s->Br1s_N-2Br1sCl1sF1sHI1s->H_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R""")

H298 (kcal/mol) = -66.36
S298 (cal/mol*K) = -37.63
G298 (kcal/mol) = -55.15

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C5F10(129), S(280); HF(38), S(280); ! Estimated from node ! HY_N-3Br1sCCl1sF1sHI1s->F1s_N-4Br1sCl1sF1sI1s->Br1s_N-2Br1sCl1sF1sHI1s->H_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R HF(38)+C5F10(129)=S(280) 2.246440e+07 1.448 8.933

1158.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-13.3	-3.5	+0.1	+2.0

Arrhenius(A=(2.97699e-05,'m^3/(mol*s)'), n=3.30609, Ea=(169.515,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s',), comment="""Estimated from node CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s Multiplied by reaction path degeneracy 6.0""")

H298 (kcal/mol) = -73.23
S298 (cal/mol*K) = -34.07
G298 (kcal/mol) = -63.08

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CHF(40), S(280); C4F10(132), S(280); ! Estimated from node CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s ! Multiplied by reaction path degeneracy 6.0 CHF(40)+C4F10(132)=S(280) 2.976990e+01 3.306 40.515

1159.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-26.0	-10.1	-4.6	-1.7

Arrhenius(A=(4.00746e-06,'m^3/(mol*s)'), n=3.3552, Ea=(283.611,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R',), comment="""Estimated from node CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -45.68
S298 (cal/mol*K) = -39.94
G298 (kcal/mol) = -33.78

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(280); C4HF9(188), S(280); ! Estimated from node CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R ! Multiplied by reaction path degeneracy 3.0 CF2(43)+C4HF9(188)=S(280) 4.007460e+00 3.355 67.785 DUPLICATE

1160.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.6	+5.8	+5.9	+5.9

Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(4.01883,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")

H298 (kcal/mol) = -104.35
S298 (cal/mol*K) = -38.43
G298 (kcal/mol) = -92.90

! Template reaction: R_Recombination ! Flux pairs: S(624), S(280); F(37), S(280); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(624)=S(280) 1.000000e+12 0.000 0.961

1161.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.3	+5.7	+5.8	+5.8

H298 (kcal/mol) = -98.33
S298 (cal/mol*K) = -38.48
G298 (kcal/mol) = -86.86

! Template reaction: R_Recombination ! Flux pairs: S(625), S(280); F(37), S(280); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(625)=S(280) 1.000000e+12 0.000 1.595

1162.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.7	+5.8	+5.9	+5.9

H298 (kcal/mol) = -106.96
S298 (cal/mol*K) = -38.21
G298 (kcal/mol) = -95.57

! Template reaction: R_Recombination ! Flux pairs: S(626), S(280); F(37), S(280); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(626)=S(280) 1.000000e+12 0.000 0.715

1163.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+5.9	+6.0	+6.0

Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(1.43176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")

H298 (kcal/mol) = -111.33
S298 (cal/mol*K) = -36.38
G298 (kcal/mol) = -100.49

! Template reaction: R_Recombination ! Flux pairs: S(627), S(280); F(37), S(280); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(627)=S(280) 1.000000e+12 0.000 0.342

1164.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+6.0	+6.0	+6.0

H298 (kcal/mol) = -123.24
S298 (cal/mol*K) = -38.50
G298 (kcal/mol) = -111.77

! Template reaction: R_Recombination ! Flux pairs: S(259), S(280); F(37), S(280); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(259)=S(280) 1.000000e+12 0.000 0.000

1165.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.6	+3.3	+4.2	+4.8

Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(5.16333,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R""")

H298 (kcal/mol) = -78.73
S298 (cal/mol*K) = -49.59
G298 (kcal/mol) = -63.95

! Template reaction: R_Recombination ! Flux pairs: C2HF4(69), S(280); C3F7(147), S(280); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R C2HF4(69)+C3F7(147)=S(280) 2.631310e-05 4.712 1.234

1166.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.5	+3.2	+4.2	+4.8

Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(5.89946,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R""")

H298 (kcal/mol) = -78.17
S298 (cal/mol*K) = -49.19
G298 (kcal/mol) = -63.51

! Template reaction: R_Recombination ! Flux pairs: C3HF6(376), S(280); C2F5(153), S(280); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R C2F5(153)+C3HF6(376)=S(280) 2.631310e-05 4.712 1.410

1167.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+3.4	+4.3	+4.9

Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(2.59395,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R""")

H298 (kcal/mol) = -80.69
S298 (cal/mol*K) = -44.74
G298 (kcal/mol) = -67.36

! Template reaction: R_Recombination ! Flux pairs: CHF2(82), S(280); C4F9(145), S(280); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R CHF2(82)+C4F9(145)=S(280) 2.631310e-05 4.712 0.620

1168.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.5	+4.4	+5.0

Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0.419148,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R""")

H298 (kcal/mol) = -82.37
S298 (cal/mol*K) = -45.15
G298 (kcal/mol) = -68.92

! Template reaction: R_Recombination ! Flux pairs: C4HF8(252), S(280); CF3(45), S(280); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R CF3(45)+C4HF8(252)=S(280) 2.631310e-05 4.712 0.100

1170.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+3.6	+4.2	+4.6

Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(7.43639,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -123.93
S298 (cal/mol*K) = -39.30
G298 (kcal/mol) = -112.22

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C5HF9(628), S(280); F2(78), S(280); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C5HF9(628)=S(280) 1.186544e+02 2.636 1.777

1171.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+3.6	+4.2	+4.6

H298 (kcal/mol) = -123.24
S298 (cal/mol*K) = -38.54
G298 (kcal/mol) = -111.76

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C5HF9(629), S(280); F2(78), S(280); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C5HF9(629)=S(280) 1.186544e+02 2.636 1.829

1172.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.5	+3.6	+4.2	+4.6

H298 (kcal/mol) = -126.63
S298 (cal/mol*K) = -36.94
G298 (kcal/mol) = -115.62

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C5HF9(630), S(280); F2(78), S(280); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C5HF9(630)=S(280) 1.186544e+02 2.636 1.583

1173.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.2	+4.0	+4.4	+4.8

H298 (kcal/mol) = -138.23
S298 (cal/mol*K) = -39.53
G298 (kcal/mol) = -126.45

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C5HF9(437), S(280); F2(78), S(280); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C5HF9(437)=S(280) 1.186544e+02 2.636 0.000

1174.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-16.2	-5.7	-2.0	-0.2

H298 (kcal/mol) = -17.33
S298 (cal/mol*K) = -34.47
G298 (kcal/mol) = -7.06

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C5F10(274), S(280); HF(38), S(280); ! Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R HF(38)+C5F10(274)=S(280) 4.141110e+06 1.297 46.523

1175.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-32.8	-13.5	-6.8	-3.3

Arrhenius(A=(8.91164e-07,'m^3/(mol*s)'), n=3.59921, Ea=(349.198,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CC_N-2Br1sCl1sF1sHI1s->H',), comment="""Estimated from node CC_N-2Br1sCl1sF1sHI1s->H Multiplied by reaction path degeneracy 4.0""")

H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(205); S(197), S(205); ! Estimated from node CC_N-2Br1sCl1sF1sHI1s->H ! Multiplied by reaction path degeneracy 4.0 CF2(43)+S(197)=S(205) 8.911640e-01 3.599 83.460 DUPLICATE

1176.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.7	+6.5	+6.4	+5.9

H298 (kcal/mol) = -121.62
S298 (cal/mol*K) = -14.63
G298 (kcal/mol) = -117.27

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(305), S(205); S(260), S(205); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 S(260)+S(305)=S(205) 1.051407e+60 -13.541 31.486

1177.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-5.1	+2.1	+3.5	+3.7

H298 (kcal/mol) = -64.39
S298 (cal/mol*K) = -39.83
G298 (kcal/mol) = -52.52

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(137), S(205); S(631), S(205); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 S(137)+S(631)=S(205) 1.051407e+60 -13.541 51.576

1178.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-5.0	+2.2	+3.5	+3.7

Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(214.927,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -64.92
S298 (cal/mol*K) = -39.01
G298 (kcal/mol) = -53.29

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(135), S(205); S(273), S(205); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 S(135)+S(273)=S(205) 1.051407e+60 -13.541 51.369

1179.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-5.3	+2.0	+3.4	+3.6

H298 (kcal/mol) = -63.12
S298 (cal/mol*K) = -40.68
G298 (kcal/mol) = -51.00

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(302), S(205); S(134), S(205); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 S(134)+S(302)=S(205) 1.051407e+60 -13.541 52.080

1180.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-4.8	+2.2	+3.6	+3.7

H298 (kcal/mol) = -65.73
S298 (cal/mol*K) = -39.60
G298 (kcal/mol) = -53.93

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(131), S(205); S(303), S(205); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 S(303)+S(131)=S(205) 1.051407e+60 -13.541 51.047

1181.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-4.4	+2.5	+3.7	+3.9

Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(209.067,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -68.49
S298 (cal/mol*K) = -40.10
G298 (kcal/mol) = -56.54

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(304), S(205); S(130), S(205); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 S(130)+S(304)=S(205) 1.051407e+60 -13.541 49.968

1182.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-7.9	+0.5	+2.2	+2.6

H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(205); S(197), S(205); ! Estimated from node Root CF2(43)+S(197)=S(205) 3.504690e+59 -13.541 56.880 DUPLICATE

1183.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-12.1	-1.6	+0.8	+1.6

H298 (kcal/mol) = -29.03
S298 (cal/mol*K) = -60.77
G298 (kcal/mol) = -10.92

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(632), S(205); FHO3S(261), S(205); ! Estimated from node Root FHO3S(261)+S(632)=S(205) 3.504690e+59 -13.541 66.575

1184.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-4.3	+2.4	+3.6	+3.7

H298 (kcal/mol) = -69.86
S298 (cal/mol*K) = -42.29
G298 (kcal/mol) = -57.26

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(125), S(205); S(306), S(205); ! Estimated from node Root ! Multiplied by reaction path degeneracy 2.0 S(306)+S(125)=S(205) 7.009380e+59 -13.541 49.434

1185.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-3.7	+2.8	+3.9	+4.0

H298 (kcal/mol) = -72.21
S298 (cal/mol*K) = -40.40
G298 (kcal/mol) = -60.18

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(307), S(205); S(128), S(205); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 S(307)+S(128)=S(205) 1.051407e+60 -13.541 48.528

1186.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-11.3	-3.5	-0.6	+0.9

H298 (kcal/mol) = -85.29
S298 (cal/mol*K) = -40.48
G298 (kcal/mol) = -73.23

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CHF(40), S(205); S(633), S(205); ! Estimated from node CO_2Br1sCl1sF1sHI1s->F1s_N-3Br1sCCl1sF1sHI1s->F1s CHF(40)+S(633)=S(205) 2.125530e-01 3.341 31.320

1187.

⇔

Intra_Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+10.7	+12.0	+12.5	+12.8

H298 (kcal/mol) = -245.07
S298 (cal/mol*K) = 18.23
G298 (kcal/mol) = -250.51

! Template reaction: Intra_Disproportionation ! Flux pairs: S(634), S(205); ! Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Intra_Disproportionation S(634)=S(205) 5.847000e+11 0.486 5.464

1188.

⇔

Intra_Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+9.0	+9.5	+9.7	+9.7

Arrhenius(A=(3.21e+09,'s^-1'), n=0.137, Ea=(8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R7;Y_rad_NDe;XH_Rrad] for rate rule [R7radExo;Y_rad_NDe;XH_Rrad] Euclidian distance = 1.0 family: Intra_Disproportionation""")

H298 (kcal/mol) = -237.56
S298 (cal/mol*K) = 12.23
G298 (kcal/mol) = -241.20

! Template reaction: Intra_Disproportionation ! Flux pairs: S(635), S(205); ! Estimated using template [R7;Y_rad_NDe;XH_Rrad] for rate rule [R7radExo;Y_rad_NDe;XH_Rrad] ! Euclidian distance = 1.0 ! family: Intra_Disproportionation S(635)=S(205) 3.210000e+09 0.137 2.000

1189.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.2	+7.2	+7.2	+7.2

H298 (kcal/mol) = -83.60
S298 (cal/mol*K) = -46.77
G298 (kcal/mol) = -69.66

! Template reaction: R_Recombination ! Flux pairs: S(636), S(205); OH(6), S(205); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_N-2R->C OH(6)+S(636)=S(205) 1.570000e+13 0.000 0.000

1191.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+4.2	+4.8	+5.1

H298 (kcal/mol) = -60.07
S298 (cal/mol*K) = -41.32
G298 (kcal/mol) = -47.76

! Template reaction: R_Recombination ! Flux pairs: S(638), S(205); F(37), S(205); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(638)=S(205) 1.000000e+12 0.000 8.247

1192.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.6	+5.8	+5.9	+5.9

H298 (kcal/mol) = -103.70
S298 (cal/mol*K) = -37.90
G298 (kcal/mol) = -92.40

! Template reaction: R_Recombination ! Flux pairs: S(639), S(205); F(37), S(205); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(639)=S(205) 1.000000e+12 0.000 1.025

1193.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.3	+5.7	+5.8	+5.8

Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(6.50005,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")

H298 (kcal/mol) = -98.70
S298 (cal/mol*K) = -37.90
G298 (kcal/mol) = -87.40

! Template reaction: R_Recombination ! Flux pairs: S(640), S(205); F(37), S(205); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(640)=S(205) 1.000000e+12 0.000 1.554

1194.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.6	+5.8	+5.9	+5.9

H298 (kcal/mol) = -103.70
S298 (cal/mol*K) = -37.90
G298 (kcal/mol) = -92.40

! Template reaction: R_Recombination ! Flux pairs: S(641), S(205); F(37), S(205); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(641)=S(205) 1.000000e+12 0.000 1.025

1195.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.8	+5.9	+5.9	+6.0

H298 (kcal/mol) = -110.27
S298 (cal/mol*K) = -38.27
G298 (kcal/mol) = -98.87

! Template reaction: R_Recombination ! Flux pairs: S(642), S(205); F(37), S(205); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(642)=S(205) 1.000000e+12 0.000 0.428

1196.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+9.0	+8.9	+8.8	+8.8

H298 (kcal/mol) = -109.88
S298 (cal/mol*K) = -38.26
G298 (kcal/mol) = -98.48

! Template reaction: R_Recombination ! Flux pairs: S(643), S(205); F(37), S(205); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_Ext-5R!H-R F(37)+S(643)=S(205) 1.528870e+16 -0.421 0.000

1197.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.8	+7.9	+7.9	+8.0

H298 (kcal/mol) = -79.78
S298 (cal/mol*K) = -30.08
G298 (kcal/mol) = -70.82

! Template reaction: R_Recombination ! Flux pairs: S(644), S(205); H(3), S(205); ! Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl ! Multiplied by reaction path degeneracy 3.0 H(3)+S(644)=S(205) 6.217290e+12 0.360 0.000

1198.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.9	+7.9	+7.9	+7.9

H298 (kcal/mol) = -103.01
S298 (cal/mol*K) = -39.68
G298 (kcal/mol) = -91.18

! Template reaction: R_Recombination ! Flux pairs: OH(6), S(205); S(645), S(205); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_2R->C_Ext-2C-R OH(6)+S(645)=S(205) 7.700000e+13 0.000 0.000

1199.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.4	+7.5	+7.5

H298 (kcal/mol) = -106.04
S298 (cal/mol*K) = -27.93
G298 (kcal/mol) = -97.71

! Template reaction: R_Recombination ! Flux pairs: H(3), S(205); S(646), S(205); ! Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl_3BrCFINOPSSi->C H(3)+S(646)=S(205) 2.210370e+12 0.350 0.000

1200.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -84.76
S298 (cal/mol*K) = -47.23
G298 (kcal/mol) = -70.69

! Template reaction: R_Recombination ! Flux pairs: S(324), S(205); S(150), S(205); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -2.6 to 0.0 kJ/mol. S(150)+S(324)=S(205) 2.631310e-05 4.712 0.000

1201.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -87.70
S298 (cal/mol*K) = -27.11
G298 (kcal/mol) = -79.62

! Template reaction: R_Recombination ! Flux pairs: S(314), S(205); S(162), S(205); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -6.3 to 0.0 kJ/mol. S(162)+S(314)=S(205) 2.631310e-05 4.712 0.000

1202.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -84.70
S298 (cal/mol*K) = -44.73
G298 (kcal/mol) = -71.37

! Template reaction: R_Recombination ! Flux pairs: S(323), S(205); S(148), S(205); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -2.6 to 0.0 kJ/mol. S(148)+S(323)=S(205) 2.631310e-05 4.712 0.000

1203.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -89.42
S298 (cal/mol*K) = -47.12
G298 (kcal/mol) = -75.38

! Template reaction: R_Recombination ! Flux pairs: S(325), S(205); S(144), S(205); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -8.4 to 0.0 kJ/mol. S(325)+S(144)=S(205) 2.631310e-05 4.712 0.000

1204.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -92.49
S298 (cal/mol*K) = -45.69
G298 (kcal/mol) = -78.88

! Template reaction: R_Recombination ! Flux pairs: CH2FO(326), S(205); S(146), S(205); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -12.1 to 0.0 kJ/mol. CH2FO(326)+S(146)=S(205) 2.631310e-05 4.712 0.000

1205.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

H298 (kcal/mol) = -98.70
S298 (cal/mol*K) = -32.35
G298 (kcal/mol) = -89.05

! Template reaction: R_Recombination ! Flux pairs: S(647), S(205); H(3), S(205); ! Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO- ! inRing_N-2BrCClFHNO->O_N-2CHN->N_2CH->C_Ext-2C-R_3R!H->F_Ext-2C-R_4R!H->C_Ext-4C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_5CF->C ! Ea raised from -0.2 to 0.0 kJ/mol. H(3)+S(647)=S(205) 1.000000e+13 0.000 0.000

1206.

⇔

1,2_XY_interchange

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-17.9	-2.3	+2.9	+5.5

H298 (kcal/mol) = -7.08
S298 (cal/mol*K) = -0.80
G298 (kcal/mol) = -6.84

! Template reaction: 1,2_XY_interchange ! Flux pairs: S(205), S(478); ! Exact match found for rate rule [OF] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,2_XY_interchange S(205)=S(478) 2.000000e+13 0.000 71.463

1207.

⇔

1,3_Insertion_ROR

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-20.2	-7.2	-2.7	-0.3

H298 (kcal/mol) = -107.98
S298 (cal/mol*K) = -39.85
G298 (kcal/mol) = -96.10

! Template reaction: 1,3_Insertion_ROR ! Flux pairs: S(648), S(205); OF(330), S(205); ! Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/monosub;H_OH] ! Euclidian distance = 1.0 ! family: 1,3_Insertion_ROR OF(330)+S(648)=S(205) 2.860451e+02 2.818 55.400

1208.

⇔

1,3_Insertion_ROR

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-34.4	-16.0	-9.6	-6.2

H298 (kcal/mol) = -28.52
S298 (cal/mol*K) = -39.45
G298 (kcal/mol) = -16.76

! Template reaction: 1,3_Insertion_ROR ! Flux pairs: CHFCF2(55), S(205); S(308), S(205); ! Estimated using template [Cd_Cd;R_OH] for rate rule [Cd/disub_Cd/monosub;R_OH] ! Euclidian distance = 1.0 ! family: 1,3_Insertion_ROR CHFCF2(55)+S(308)=S(205) 1.790000e-05 3.970 78.700

1209.

⇔

1,3_sigmatropic_rearrangement

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-8.8	+2.3	+6.0	+7.9

H298 (kcal/mol) = -53.70
S298 (cal/mol*K) = 13.62
G298 (kcal/mol) = -57.76

! Template reaction: 1,3_sigmatropic_rearrangement ! Flux pairs: S(649), S(205); ! Estimated from node F S(649)=S(205) 8.889520e+10 0.725 49.724

1210.

⇔

1,3_sigmatropic_rearrangement

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.3	+6.4	+8.9	+10.0

H298 (kcal/mol) = -38.05
S298 (cal/mol*K) = 15.84
G298 (kcal/mol) = -42.77

! Template reaction: 1,3_sigmatropic_rearrangement ! Flux pairs: S(650), S(205); ! Estimated from node Root S(650)=S(205) 4.627090e+20 -1.976 37.958

1211.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-11.3	-3.1	-0.2	+1.3

H298 (kcal/mol) = -11.82
S298 (cal/mol*K) = -35.13
G298 (kcal/mol) = -1.35

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(651), S(205); HF(38), S(205); ! Estimated from node HF_N-3COCdCddCtO2d->Ct_N-3CdO2d->Cd_N-4COCdCddCtO2d->Cdd HF(38)+S(651)=S(205) 1.091560e+05 1.865 35.280

1212.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.2	+3.5	+4.1	+4.5

H298 (kcal/mol) = -119.20
S298 (cal/mol*K) = -37.23
G298 (kcal/mol) = -108.10

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(652), S(205); F2(78), S(205); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(652)=S(205) 1.186544e+02 2.636 2.154

1213.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.0	+1.9	+3.1	+3.7

H298 (kcal/mol) = -69.42
S298 (cal/mol*K) = -67.39
G298 (kcal/mol) = -49.34

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(653), S(205); F2(78), S(205); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(653)=S(205) 1.186544e+02 2.636 9.573

1214.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+3.6	+4.2	+4.6

Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(7.63697,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -123.29
S298 (cal/mol*K) = -37.51
G298 (kcal/mol) = -112.11

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(654), S(205); F2(78), S(205); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(654)=S(205) 1.186544e+02 2.636 1.825

1215.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.5	+3.6	+4.2	+4.6

H298 (kcal/mol) = -125.46
S298 (cal/mol*K) = -38.03
G298 (kcal/mol) = -114.13

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(655), S(205); F2(78), S(205); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(655)=S(205) 1.186544e+02 2.636 1.665

1216.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+3.6	+4.2	+4.6

H298 (kcal/mol) = -124.99
S298 (cal/mol*K) = -34.62
G298 (kcal/mol) = -114.67

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(656), S(205); F2(78), S(205); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(656)=S(205) 1.186544e+02 2.636 1.700

1217.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-16.6	-5.8	-2.2	-0.3

H298 (kcal/mol) = -15.66
S298 (cal/mol*K) = -33.21
G298 (kcal/mol) = -5.76

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(657), S(205); HF(38), S(205); ! Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R HF(38)+S(657)=S(205) 4.141110e+06 1.297 47.286

1219.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.9	+7.2	+7.3

H298 (kcal/mol) = -257.63
S298 (cal/mol*K) = 18.29
G298 (kcal/mol) = -263.08

! Template reaction: Disproportionation ! Flux pairs: OH(6), H2O(2); S(658), S(205); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N OH(6)+S(658)=H2O(2)+S(205) 1.088930e+09 1.298 0.000

1220.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+7.3	+7.5	+7.7

H298 (kcal/mol) = -147.92
S298 (cal/mol*K) = -38.63
G298 (kcal/mol) = -136.40

! Template reaction: Disproportionation ! Flux pairs: S(659), S(205); OH(6), H2O(2); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_1R!H->O_N-4BrClFHO->Cl ! Multiplied by reaction path degeneracy 2.0 OH(6)+S(659)=H2O(2)+S(205) 7.349640e+08 1.465 0.000

1221.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-32.9	-13.6	-6.9	-3.4

H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(637); S(314), S(637); ! Estimated from node CC_N-2Br1sCl1sF1sHI1s->H ! Multiplied by reaction path degeneracy 3.0 CF2(43)+S(314)=S(637) 6.683730e-01 3.599 83.460 DUPLICATE

1222.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-5.2	+2.1	+3.5	+3.7

Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(217.037,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -63.64
S298 (cal/mol*K) = -41.05
G298 (kcal/mol) = -51.41

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(304), S(637); C3F7(147), S(637); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 C3F7(147)+S(304)=S(637) 1.051407e+60 -13.541 51.873

1223.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-5.5	+1.9	+3.3	+3.6

H298 (kcal/mol) = -61.69
S298 (cal/mol*K) = -41.03
G298 (kcal/mol) = -49.46

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(302), S(637); C2F5(153), S(637); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 C2F5(153)+S(302)=S(637) 1.051407e+60 -13.541 52.652

1224.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-4.9	+2.2	+3.6	+3.7

Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(213.781,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -65.61
S298 (cal/mol*K) = -38.98
G298 (kcal/mol) = -53.99

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(307), S(637); C4F9(145), S(637); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 S(307)+C4F9(145)=S(637) 1.051407e+60 -13.541 51.095

1225.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-11.3	-3.5	-0.6	+0.9

H298 (kcal/mol) = -85.29
S298 (cal/mol*K) = -40.48
G298 (kcal/mol) = -73.23

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CHF(40), S(637); S(660), S(637); ! Estimated from node CO_2Br1sCl1sF1sHI1s->F1s_N-3Br1sCCl1sF1sHI1s->F1s CHF(40)+S(660)=S(637) 2.125530e-01 3.341 31.320

1226.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.6	+4.4	+5.3	+5.8

H298 (kcal/mol) = -52.79
S298 (cal/mol*K) = -28.43
G298 (kcal/mol) = -44.32

! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(661), S(637); F(37), S(637); ! Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F F(37)+S(661)=S(637) 1.575000e+13 0.000 12.911

1228.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -110.27
S298 (cal/mol*K) = -38.27
G298 (kcal/mol) = -98.87

! Template reaction: R_Recombination ! Flux pairs: S(662), S(637); F(37), S(637); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -31.9 to 0.0 kJ/mol. F(37)+S(662)=S(637) 2.631310e-05 4.712 0.000

1229.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -103.70
S298 (cal/mol*K) = -37.90
G298 (kcal/mol) = -92.40

! Template reaction: R_Recombination ! Flux pairs: S(663), S(637); F(37), S(637); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -24.9 to 0.0 kJ/mol. F(37)+S(663)=S(637) 2.631310e-05 4.712 0.000

1230.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -98.70
S298 (cal/mol*K) = -37.90
G298 (kcal/mol) = -87.40

! Template reaction: R_Recombination ! Flux pairs: S(664), S(637); F(37), S(637); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -19.3 to 0.0 kJ/mol. F(37)+S(664)=S(637) 2.631310e-05 4.712 0.000

1231.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -103.94
S298 (cal/mol*K) = -39.27
G298 (kcal/mol) = -92.24

! Template reaction: R_Recombination ! Flux pairs: S(665), S(637); F(37), S(637); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -25.2 to 0.0 kJ/mol. F(37)+S(665)=S(637) 2.631310e-05 4.712 0.000

1232.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -109.88
S298 (cal/mol*K) = -38.26
G298 (kcal/mol) = -98.48

! Template reaction: R_Recombination ! Flux pairs: S(666), S(637); F(37), S(637); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -31.5 to 0.0 kJ/mol. F(37)+S(666)=S(637) 2.631310e-05 4.712 0.000

1233.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.9	+7.9	+7.9	+7.9

H298 (kcal/mol) = -103.01
S298 (cal/mol*K) = -39.68
G298 (kcal/mol) = -91.18

! Template reaction: R_Recombination ! Flux pairs: OH(6), S(637); S(667), S(637); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_2R->C_Ext-2C-R OH(6)+S(667)=S(637) 7.700000e+13 0.000 0.000

1234.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.4	+7.5	+7.5

H298 (kcal/mol) = -106.04
S298 (cal/mol*K) = -27.93
G298 (kcal/mol) = -97.71

! Template reaction: R_Recombination ! Flux pairs: H(3), S(637); S(668), S(637); ! Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl_3BrCFINOPSSi->C H(3)+S(668)=S(637) 2.210370e+12 0.350 0.000

1235.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.0	+3.6	+4.5	+5.2

Arrhenius(A=(5.26262e-11,'m^3/(mol*s)'), n=4.71246, Ea=(4.52072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -79.21
S298 (cal/mol*K) = -44.57
G298 (kcal/mol) = -65.93

! Template reaction: R_Recombination ! Flux pairs: S(323), S(637); C3F6(163), S(637); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 2.0 C3F6(163)+S(323)=S(637) 5.262620e-05 4.712 1.080

1236.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+3.9	+4.7	+5.3

H298 (kcal/mol) = -82.81
S298 (cal/mol*K) = -45.97
G298 (kcal/mol) = -69.12

! Template reaction: R_Recombination ! Flux pairs: S(325), S(637); C4F8(157), S(637); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 2.0 ! Ea raised from -0.2 to 0.0 kJ/mol. S(325)+C4F8(157)=S(637) 5.262620e-05 4.712 0.000

1237.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.3	+3.8	+4.6	+5.2

H298 (kcal/mol) = -81.60
S298 (cal/mol*K) = -47.17
G298 (kcal/mol) = -67.54

! Template reaction: R_Recombination ! Flux pairs: S(324), S(637); C2F4(164), S(637); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 2.0 C2F4(164)+S(324)=S(637) 5.262620e-05 4.712 0.338

1238.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+3.9	+4.7	+5.3

H298 (kcal/mol) = -92.49
S298 (cal/mol*K) = -44.32
G298 (kcal/mol) = -79.29

! Template reaction: R_Recombination ! Flux pairs: CH2FO(326), S(637); C5F10(207), S(637); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 2.0 ! Ea raised from -12.1 to 0.0 kJ/mol. CH2FO(326)+C5F10(207)=S(637) 5.262620e-05 4.712 0.000

1239.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

H298 (kcal/mol) = -98.70
S298 (cal/mol*K) = -32.35
G298 (kcal/mol) = -89.05

! Template reaction: R_Recombination ! Flux pairs: S(669), S(637); H(3), S(637); ! Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO- ! inRing_N-2BrCClFHNO->O_N-2CHN->N_2CH->C_Ext-2C-R_3R!H->F_Ext-2C-R_4R!H->C_Ext-4C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_5CF->C ! Ea raised from -0.2 to 0.0 kJ/mol. H(3)+S(669)=S(637) 1.000000e+13 0.000 0.000

1240.

⇔

1,2_XY_interchange

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-17.9	-2.3	+2.9	+5.5

H298 (kcal/mol) = -7.08
S298 (cal/mol*K) = -0.80
G298 (kcal/mol) = -6.84

! Template reaction: 1,2_XY_interchange ! Flux pairs: S(637), S(502); ! Exact match found for rate rule [OF] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,2_XY_interchange S(637)=S(502) 2.000000e+13 0.000 71.463

1241.

⇔

1,3_Insertion_ROR

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-20.2	-7.2	-2.7	-0.3

H298 (kcal/mol) = -107.98
S298 (cal/mol*K) = -39.85
G298 (kcal/mol) = -96.10

! Template reaction: 1,3_Insertion_ROR ! Flux pairs: S(670), S(637); OF(330), S(637); ! Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/monosub;H_OH] ! Euclidian distance = 1.0 ! family: 1,3_Insertion_ROR OF(330)+S(670)=S(637) 2.860451e+02 2.818 55.400

1242.

⇔

1,3_Insertion_ROR

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-34.4	-16.0	-9.6	-6.2

H298 (kcal/mol) = -28.52
S298 (cal/mol*K) = -39.45
G298 (kcal/mol) = -16.76

! Template reaction: 1,3_Insertion_ROR ! Flux pairs: CHFCF2(55), S(637); S(342), S(637); ! Estimated using template [Cd_Cd;R_OH] for rate rule [Cd/disub_Cd/monosub;R_OH] ! Euclidian distance = 1.0 ! family: 1,3_Insertion_ROR CHFCF2(55)+S(342)=S(637) 1.790000e-05 3.970 78.700

1243.

⇔

Birad_R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

H298 (kcal/mol) = -103.54
S298 (cal/mol*K) = -29.40
G298 (kcal/mol) = -94.78

! Template reaction: Birad_R_Recombination ! Flux pairs: F(37), S(637); S(671), S(637); ! Estimated using template [H/Val7_rad;Birad] for rate rule [Val7_rad;Birad] ! Euclidian distance = 1.0 ! family: Birad_R_Recombination F(37)+S(671)=S(637) 1.000000e+13 0.000 0.000

1244.

⇔

Birad_R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.6	+7.6

H298 (kcal/mol) = -108.08
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -96.14

! Template reaction: Birad_R_Recombination ! Flux pairs: S(314), S(637); CF2(168), S(637); ! Estimated using template [Y_rad;Birad] for rate rule [C_ter_rad;Birad] ! Euclidian distance = 2.0 ! family: Birad_R_Recombination CF2(168)+S(314)=S(637) 2.044948e+12 0.382 -0.415

1245.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-11.3	-3.1	-0.2	+1.3

H298 (kcal/mol) = -11.82
S298 (cal/mol*K) = -35.13
G298 (kcal/mol) = -1.35

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(672), S(637); HF(38), S(637); ! Estimated from node HF_N-3COCdCddCtO2d->Ct_N-3CdO2d->Cd_N-4COCdCddCtO2d->Cdd HF(38)+S(672)=S(637) 1.091560e+05 1.865 35.280

1246.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+3.6	+4.2	+4.6

Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(7.55882,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -123.54
S298 (cal/mol*K) = -37.62
G298 (kcal/mol) = -112.33

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(673), S(637); F2(78), S(637); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(673)=S(637) 1.186544e+02 2.636 1.807

1247.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.5	+3.6	+4.2	+4.6

H298 (kcal/mol) = -125.46
S298 (cal/mol*K) = -38.03
G298 (kcal/mol) = -114.13

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(674), S(637); F2(78), S(637); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(674)=S(637) 1.186544e+02 2.636 1.665

1248.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+3.4	+4.0	+4.5

H298 (kcal/mol) = -111.29
S298 (cal/mol*K) = -34.67
G298 (kcal/mol) = -100.95

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(675), S(637); F2(78), S(637); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(675)=S(637) 1.186544e+02 2.636 2.891

1249.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+3.6	+4.2	+4.6

H298 (kcal/mol) = -124.99
S298 (cal/mol*K) = -34.62
G298 (kcal/mol) = -114.67

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(676), S(637); F2(78), S(637); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(676)=S(637) 1.186544e+02 2.636 1.700

1250.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-16.6	-5.8	-2.2	-0.3

H298 (kcal/mol) = -15.66
S298 (cal/mol*K) = -33.21
G298 (kcal/mol) = -5.76

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(677), S(637); HF(38), S(637); ! Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R HF(38)+S(677)=S(637) 4.141110e+06 1.297 47.286

1252.

⇔

halocarbene_recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.1	+7.2	+7.3

H298 (kcal/mol) = -101.82
S298 (cal/mol*K) = -31.60
G298 (kcal/mol) = -92.41

! Template reaction: halocarbene_recombination ! Flux pairs: F(37), S(637); S(632), S(637); ! Estimated from node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F F(37)+S(632)=S(637) 5.185060e+11 0.472 0.000

1253.

⇔

halocarbene_recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.3	+6.6	+6.9	+7.0

H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39

! Template reaction: halocarbene_recombination ! Flux pairs: S(314), S(637); CF2(43), S(637); ! Estimated from node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl CF2(43)+S(314)=S(637) 7.867230e+08 1.250 0.000 DUPLICATE

1256.

⇔

intra_halogen_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-11.4	+0.5	+4.8	+7.2

H298 (kcal/mol) = -19.54
S298 (cal/mol*K) = -0.60
G298 (kcal/mol) = -19.36

! Template reaction: intra_halogen_migration ! Flux pairs: S(637), S(680); ! Estimated from node R4F_Ext-3R!H-R ! Multiplied by reaction path degeneracy 2.0 S(637)=S(680) 7.266320e-03 4.430 48.617

1257.

⇔

intra_halogen_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-9.2	+1.4	+5.3	+7.4

H298 (kcal/mol) = -24.91
S298 (cal/mol*K) = -0.02
G298 (kcal/mol) = -24.90

! Template reaction: intra_halogen_migration ! Flux pairs: S(637), S(681); ! Estimated from node R3F ! Multiplied by reaction path degeneracy 2.0 S(637)=S(681) 1.861606e-02 4.168 42.767

1258.

⇔

intra_halogen_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-7.4	+2.0	+5.2	+6.8

Arrhenius(A=(3.29706e+07,'s^-1'), n=1.15307, Ea=(172.182,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R5nF',), comment="""Estimated from node R5nF Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -12.97
S298 (cal/mol*K) = -0.23
G298 (kcal/mol) = -12.90

! Template reaction: intra_halogen_migration ! Flux pairs: S(637), S(682); ! Estimated from node R5nF ! Multiplied by reaction path degeneracy 2.0 S(637)=S(682) 3.297060e+07 1.153 41.153

1259.

⇔

intra_halogen_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-2.9	+5.0	+7.7	+9.0

H298 (kcal/mol) = -16.28
S298 (cal/mol*K) = -0.29
G298 (kcal/mol) = -16.20

! Template reaction: intra_halogen_migration ! Flux pairs: S(637), S(683); ! Estimated from node R2F_Ext-1R!H-R_4R!H->C ! Multiplied by reaction path degeneracy 2.0 S(637)=S(683) 2.015260e+12 0.188 35.865

1260.

⇔

intra_halogen_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-7.6	+1.7	+4.9	+6.5

H298 (kcal/mol) = -13.36
S298 (cal/mol*K) = -0.24
G298 (kcal/mol) = -13.29

! Template reaction: intra_halogen_migration ! Flux pairs: S(637), S(684); ! Estimated from node R5nF S(637)=S(684) 1.648530e+07 1.153 40.971

1261.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.2	+6.3	+6.9	+7.3

H298 (kcal/mol) = -18.11
S298 (cal/mol*K) = 3.56
G298 (kcal/mol) = -19.17

! Template reaction: H_Abstraction ! Flux pairs: OH(6), H2O(2); S(685), S(637); ! Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS- ! R_N-4BrCFNOS->S_Sp-5R!H-4BrCFNO_3BrHINO->O_Ext-1CNO-R_N-6R!H->O_Ext-1CNO-R_Ext-4BrCFNO-R_5R!H->F_N-8R!H->Cl_N-8BrFO->O_Ext-4BrCFNO-R_N-8BrF->Br OH(6)+S(685)=H2O(2)+S(637) 1.080790e+02 3.435 0.242

1262.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-32.9	-13.6	-6.9	-3.4

H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(678); S(360), S(678); ! Estimated from node CC_N-2Br1sCl1sF1sHI1s->H ! Multiplied by reaction path degeneracy 3.0 CF2(43)+S(360)=S(678) 6.683730e-01 3.599 83.460 DUPLICATE

1263.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-5.2	+2.1	+3.5	+3.6

Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(217.214,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -63.53
S298 (cal/mol*K) = -37.75
G298 (kcal/mol) = -52.28

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C3HF5(368), S(678); S(371), S(678); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 C3HF5(368)+S(371)=S(678) 1.051407e+60 -13.541 51.915

1264.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-4.7	+2.3	+3.6	+3.8

H298 (kcal/mol) = -66.34
S298 (cal/mol*K) = -38.46
G298 (kcal/mol) = -54.88

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C4HF7(616), S(678); S(369), S(678); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 S(369)+C4HF7(616)=S(678) 1.051407e+60 -13.541 50.808

1265.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-3.7	+2.8	+4.0	+4.0

Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(202.866,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -72.32
S298 (cal/mol*K) = -41.52
G298 (kcal/mol) = -59.95

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C2HF3(370), S(678); S(372), S(678); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 C2HF3(370)+S(372)=S(678) 1.051407e+60 -13.541 48.486

1266.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-11.7	-3.1	+0.1	+1.9

H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(678); S(360), S(678); ! Estimated from node CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s CF2(43)+S(360)=S(678) 6.680180e-05 4.730 32.582 DUPLICATE

1267.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-13.0	-3.5	-0.0	+1.8

H298 (kcal/mol) = -77.31
S298 (cal/mol*K) = -37.81
G298 (kcal/mol) = -66.04

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CHF(40), S(678); S(686), S(678); ! Estimated from node CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s ! Multiplied by reaction path degeneracy 3.0 CHF(40)+S(686)=S(678) 1.488495e+01 3.306 39.082

1269.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.6	+4.4	+5.3	+5.8

H298 (kcal/mol) = -53.07
S298 (cal/mol*K) = -24.67
G298 (kcal/mol) = -45.72

! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(688), S(678); F(37), S(678); ! Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F F(37)+S(688)=S(678) 1.575000e+13 0.000 12.834

1270.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.5	+2.8	+3.5	+3.9

Arrhenius(A=(3.00196e-07,'m^3/(mol*s)'), n=3.22539, Ea=(6.75287,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.6344808260200242, var=1.3100047285217136, Tref=1000.0, N=132, data_mean=0.0, correlation='Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_Ext-3R-R_Ext-1R!H-R_N-8R!H-inRing_Ext-1R!H-R',), comment="""Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_Ext-3R-R_Ext-1R!H-R_N-8R!H-inRing_Ext-1R!H-R""")

H298 (kcal/mol) = -32.69
S298 (cal/mol*K) = -36.75
G298 (kcal/mol) = -21.74

! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(375), S(678); C4HF8(252), S(678); ! Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_Ext-3R-R_Ext-1R!H-R_N-8R!H-inRing_Ext-1R!H-R S(375)+C4HF8(252)=S(678) 3.001960e-01 3.225 1.614

1271.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -103.70
S298 (cal/mol*K) = -37.90
G298 (kcal/mol) = -92.40

! Template reaction: R_Recombination ! Flux pairs: S(689), S(678); F(37), S(678); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -24.9 to 0.0 kJ/mol. F(37)+S(689)=S(678) 2.631310e-05 4.712 0.000

1272.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -98.70
S298 (cal/mol*K) = -37.90
G298 (kcal/mol) = -87.40

! Template reaction: R_Recombination ! Flux pairs: S(690), S(678); F(37), S(678); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -19.3 to 0.0 kJ/mol. F(37)+S(690)=S(678) 2.631310e-05 4.712 0.000

1273.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -104.35
S298 (cal/mol*K) = -38.43
G298 (kcal/mol) = -92.90

! Template reaction: R_Recombination ! Flux pairs: S(691), S(678); F(37), S(678); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -25.6 to 0.0 kJ/mol. F(37)+S(691)=S(678) 2.631310e-05 4.712 0.000

1274.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -109.43
S298 (cal/mol*K) = -37.95
G298 (kcal/mol) = -98.12

! Template reaction: R_Recombination ! Flux pairs: S(692), S(678); F(37), S(678); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -31.0 to 0.0 kJ/mol. F(37)+S(692)=S(678) 2.631310e-05 4.712 0.000

1275.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -111.33
S298 (cal/mol*K) = -36.38
G298 (kcal/mol) = -100.49

! Template reaction: R_Recombination ! Flux pairs: S(693), S(678); F(37), S(678); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -32.9 to 0.0 kJ/mol. F(37)+S(693)=S(678) 2.631310e-05 4.712 0.000

1276.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.4	+7.5	+7.5

H298 (kcal/mol) = -106.04
S298 (cal/mol*K) = -27.93
G298 (kcal/mol) = -97.71

! Template reaction: R_Recombination ! Flux pairs: H(3), S(678); S(694), S(678); ! Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl_3BrCFINOPSSi->C H(3)+S(694)=S(678) 2.210370e+12 0.350 0.000

1277.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.8	+3.4	+4.3	+4.9

Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(2.96328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R""")

H298 (kcal/mol) = -80.40
S298 (cal/mol*K) = -47.78
G298 (kcal/mol) = -66.16

! Template reaction: R_Recombination ! Flux pairs: S(382), S(678); C3HF6(376), S(678); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R C3HF6(376)+S(382)=S(678) 2.631310e-05 4.712 0.708

1278.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -83.57
S298 (cal/mol*K) = -48.65
G298 (kcal/mol) = -69.07

! Template reaction: R_Recombination ! Flux pairs: S(384), S(678); C2HF4(69), S(678); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -1.1 to 0.0 kJ/mol. C2HF4(69)+S(384)=S(678) 2.631310e-05 4.712 0.000

1279.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.5	+4.4	+5.0

Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0.421125,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R""")

H298 (kcal/mol) = -82.37
S298 (cal/mol*K) = -43.14
G298 (kcal/mol) = -69.51

! Template reaction: R_Recombination ! Flux pairs: S(383), S(678); C4HF8(252), S(678); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R S(383)+C4HF8(252)=S(678) 2.631310e-05 4.712 0.101

1280.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -87.29
S298 (cal/mol*K) = -46.16
G298 (kcal/mol) = -73.54

! Template reaction: R_Recombination ! Flux pairs: S(350), S(678); CHF2(82), S(678); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -5.8 to 0.0 kJ/mol. CHF2(82)+S(350)=S(678) 2.631310e-05 4.712 0.000

1281.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

H298 (kcal/mol) = -100.65
S298 (cal/mol*K) = -29.85
G298 (kcal/mol) = -91.75

! Template reaction: R_Recombination ! Flux pairs: S(669), S(678); H(3), S(678); ! Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO- ! inRing_N-2BrCClFHNO->O_N-2CHN->N_2CH->C_Ext-2C-R_3R!H->F_Ext-2C-R_4R!H->C_Ext-4C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_5CF->C ! Ea raised from -1.0 to 0.0 kJ/mol. H(3)+S(669)=S(678) 1.000000e+13 0.000 0.000

1282.

⇔

1,2_shiftC

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-4.6	+4.0	+7.0	+8.5

Arrhenius(A=(1.33e+08,'s^-1'), n=1.36, Ea=(157.318,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [cCs(-R!HR!H)CJ;CsJ;C] Euclidian distance = 0 family: 1,2_shiftC""")

H298 (kcal/mol) = -4.36
S298 (cal/mol*K) = -2.89
G298 (kcal/mol) = -3.50

! Template reaction: 1,2_shiftC ! Flux pairs: S(678), S(695); ! Estimated using an average for rate rule [cCs(-R!HR!H)CJ;CsJ;C] ! Euclidian distance = 0 ! family: 1,2_shiftC S(678)=S(695) 1.330000e+08 1.360 37.600

1283.

⇔

Birad_R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

H298 (kcal/mol) = -131.49
S298 (cal/mol*K) = -28.56
G298 (kcal/mol) = -122.98

! Template reaction: Birad_R_Recombination ! Flux pairs: F(37), S(678); S(696), S(678); ! Estimated using template [H/Val7_rad;Birad] for rate rule [Val7_rad;Birad] ! Euclidian distance = 1.0 ! family: Birad_R_Recombination F(37)+S(696)=S(678) 1.000000e+13 0.000 0.000

1284.

⇔

Birad_R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.4	+7.6	+7.7	+7.8

H298 (kcal/mol) = -97.17
S298 (cal/mol*K) = -30.20
G298 (kcal/mol) = -88.17

! Template reaction: Birad_R_Recombination ! Flux pairs: OH(6), S(678); S(697), S(678); ! Estimated using template [O_rad;Birad] for rate rule [O_pri_rad;Birad] ! Euclidian distance = 1.0 ! family: Birad_R_Recombination OH(6)+S(697)=S(678) 4.377214e+10 0.920 -0.707

1285.

⇔

Birad_R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.6	+7.6

H298 (kcal/mol) = -109.95
S298 (cal/mol*K) = -38.62
G298 (kcal/mol) = -98.44

! Template reaction: Birad_R_Recombination ! Flux pairs: S(259), S(678); CHFO(388), S(678); ! Estimated using template [Y_rad;Birad] for rate rule [C_ter_rad;Birad] ! Euclidian distance = 2.0 ! family: Birad_R_Recombination CHFO(388)+S(259)=S(678) 2.044948e+12 0.382 -0.415

1286.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+3.6	+4.2	+4.6

Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(7.62339,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -123.33
S298 (cal/mol*K) = -35.86
G298 (kcal/mol) = -112.65

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(698), S(678); F2(78), S(678); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(698)=S(678) 1.186544e+02 2.636 1.822

1287.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+3.6	+4.2	+4.6

Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(7.74124,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -122.97
S298 (cal/mol*K) = -38.23
G298 (kcal/mol) = -111.57

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(699), S(678); F2(78), S(678); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(699)=S(678) 1.186544e+02 2.636 1.850

1288.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+3.4	+4.0	+4.5

H298 (kcal/mol) = -111.57
S298 (cal/mol*K) = -30.91
G298 (kcal/mol) = -102.36

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(700), S(678); F2(78), S(678); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(700)=S(678) 1.186544e+02 2.636 2.863

1289.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.5	+3.6	+4.2	+4.6

H298 (kcal/mol) = -126.63
S298 (cal/mol*K) = -36.94
G298 (kcal/mol) = -115.62

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(701), S(678); F2(78), S(678); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(701)=S(678) 1.186544e+02 2.636 1.583

1290.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-16.2	-5.7	-2.0	-0.2

H298 (kcal/mol) = -17.33
S298 (cal/mol*K) = -34.47
G298 (kcal/mol) = -7.06

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(702), S(678); HF(38), S(678); ! Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R HF(38)+S(702)=S(678) 4.141110e+06 1.297 46.523

1291.

⇔

halocarbene_recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.6	+6.8	+7.0	+7.1

H298 (kcal/mol) = -95.46
S298 (cal/mol*K) = -32.40
G298 (kcal/mol) = -85.80

! Template reaction: halocarbene_recombination ! Flux pairs: OH(6), S(678); S(703), S(678); ! Estimated from node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_N-3BrCClFINOPSSi->F_N-3CClO->C OH(6)+S(703)=S(678) 3.701890e+10 0.754 0.000

1292.

⇔

halocarbene_recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.3	+6.6	+6.9	+7.0

H298 (kcal/mol) = -66.82
S298 (cal/mol*K) = -15.19
G298 (kcal/mol) = -62.30

! Template reaction: halocarbene_recombination ! Flux pairs: S(259), S(678); CHFO(394), S(678); ! Estimated from node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl CHFO(394)+S(259)=S(678) 7.867230e+08 1.250 0.000

1294.

⇔

intra_halogen_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-12.4	+0.0	+4.5	+6.9

Arrhenius(A=(0.00726632,'s^-1'), n=4.43046, Ea=(212.883,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R4F_Ext-3R!H-R',), comment="""Estimated from node R4F_Ext-3R!H-R Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -14.61
S298 (cal/mol*K) = -0.43
G298 (kcal/mol) = -14.48

! Template reaction: intra_halogen_migration ! Flux pairs: S(678), S(704); ! Estimated from node R4F_Ext-3R!H-R ! Multiplied by reaction path degeneracy 2.0 S(678)=S(704) 7.266320e-03 4.430 50.880

1295.

⇔

intra_halogen_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-11.2	+0.4	+4.6	+6.9

H298 (kcal/mol) = -14.61
S298 (cal/mol*K) = -0.43
G298 (kcal/mol) = -14.48

! Template reaction: intra_halogen_migration ! Flux pairs: S(678), S(705); ! Estimated from node R3F ! Multiplied by reaction path degeneracy 2.0 S(678)=S(705) 1.861606e-02 4.168 47.384

1296.

⇔

intra_halogen_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-8.2	+1.6	+4.9	+6.6

Arrhenius(A=(3.29706e+07,'s^-1'), n=1.15307, Ea=(180.008,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R5nF',), comment="""Estimated from node R5nF Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -8.95
S298 (cal/mol*K) = 0.10
G298 (kcal/mol) = -8.98

! Template reaction: intra_halogen_migration ! Flux pairs: S(678), S(706); ! Estimated from node R5nF ! Multiplied by reaction path degeneracy 2.0 S(678)=S(706) 3.297060e+07 1.153 43.023

1297.

⇔

intra_halogen_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-4.2	+4.4	+7.2	+8.7

H298 (kcal/mol) = -9.61
S298 (cal/mol*K) = -0.43
G298 (kcal/mol) = -9.48

! Template reaction: intra_halogen_migration ! Flux pairs: S(678), S(707); ! Estimated from node R2F_Ext-1R!H-R_4R!H->C ! Multiplied by reaction path degeneracy 2.0 S(678)=S(707) 2.015260e+12 0.188 38.910

1298.

⇔

intra_halogen_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-9.6	+0.8	+4.4	+6.3

H298 (kcal/mol) = -1.97
S298 (cal/mol*K) = -1.96
G298 (kcal/mol) = -1.39

! Template reaction: intra_halogen_migration ! Flux pairs: S(678), S(708); ! Estimated from node R5nF ! Multiplied by reaction path degeneracy 2.0 S(678)=S(708) 3.297060e+07 1.153 46.396

1299.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.3	+5.3	+5.5	+5.5

H298 (kcal/mol) = -20.07
S298 (cal/mol*K) = 6.06
G298 (kcal/mol) = -21.87

! Template reaction: H_Abstraction ! Flux pairs: OH(6), H2O(2); S(685), S(678); ! Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS- ! R_N-4BrCFNOS->S_Sp-5R!H-4BrCFNO_3BrHINO->O_Ext-1CNO-R_6R!H->O_Ext-4BrCFNO-R OH(6)+S(685)=H2O(2)+S(678) 9.771950e+18 -2.007 7.583

1300.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-32.9	-13.6	-6.9	-3.4

H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(361); S(709), S(361); ! Estimated from node CC_N-2Br1sCl1sF1sHI1s->H ! Multiplied by reaction path degeneracy 3.0 CF2(43)+S(709)=S(361) 6.683730e-01 3.599 83.460 DUPLICATE

1301.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-4.6	+2.4	+3.7	+3.8

Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(211.239,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -67.16
S298 (cal/mol*K) = -39.58
G298 (kcal/mol) = -55.36

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C3HF5(368), S(361); S(710), S(361); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 S(710)+C3HF5(368)=S(361) 1.051407e+60 -13.541 50.487

1302.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-3.0	+3.1	+4.1	+4.1

Arrhenius(A=(7.00938e+53,'m^3/(mol*s)'), n=-13.541, Ea=(194.241,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -77.77
S298 (cal/mol*K) = -41.12
G298 (kcal/mol) = -65.51

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C4HF7(616), S(361); CHF2O(711), S(361); ! Estimated from node Root ! Multiplied by reaction path degeneracy 2.0 CHF2O(711)+C4HF7(616)=S(361) 7.009380e+59 -13.541 46.425

1303.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-3.6	+2.9	+4.0	+4.1

Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(201.764,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -73.01
S298 (cal/mol*K) = -40.94
G298 (kcal/mol) = -60.81

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C2HF3(370), S(361); S(712), S(361); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 C2HF3(370)+S(712)=S(361) 1.051407e+60 -13.541 48.223

1304.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-11.7	-3.1	+0.1	+1.9

H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(361); S(709), S(361); ! Estimated from node CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s CF2(43)+S(709)=S(361) 6.680180e-05 4.730 32.582 DUPLICATE

1305.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-13.0	-3.5	-0.0	+1.8

H298 (kcal/mol) = -77.31
S298 (cal/mol*K) = -37.81
G298 (kcal/mol) = -66.04

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CHF(40), S(361); S(713), S(361); ! Estimated from node CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s ! Multiplied by reaction path degeneracy 3.0 CHF(40)+S(713)=S(361) 1.488495e+01 3.306 39.082

1306.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.3	+4.6	+3.9	+3.4

Arrhenius(A=(4.08261e+20,'m^3/(mol*s)'), n=-5.07836, Ea=(15.5688,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R-inRing_N-3R->C_N-1R!H->N_2R!H->O',), comment="""Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_2R!H->O""")

H298 (kcal/mol) = -41.89
S298 (cal/mol*K) = -31.02
G298 (kcal/mol) = -32.65

! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(714), S(361); F(37), S(361); ! Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_2R!H->O F(37)+S(714)=S(361) 4.082610e+26 -5.078 3.721

1308.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.2	+5.3	+6.1	+6.5

Arrhenius(A=(15.9,'m^3/(mol*s)'), n=1.84, Ea=(28.1096,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->H_N-2R!H->N_N-1R!H->N_2COS->O_Ext-1COS-R_Ext-1COS-R_Ext-5R!H-R_N-Sp-6R!H=5R!H',), comment="""Estimated from node Root_3R->H_N-2R!H->N_N-1R!H->N_2COS->O_Ext-1COS-R_Ext-1COS-R_Ext-5R!H-R_N-Sp-6R!H=5R!H""")

H298 (kcal/mol) = -14.76
S298 (cal/mol*K) = -25.16
G298 (kcal/mol) = -7.27

! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(373), S(361); H(3), S(361); ! Estimated from node Root_3R->H_N-2R!H->N_N-1R!H->N_2COS->O_Ext-1COS-R_Ext-1COS-R_Ext-5R!H-R_N-Sp-6R!H=5R!H H(3)+S(373)=S(361) 1.590000e+07 1.840 6.718

1309.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+6.9	+6.9	+6.9

Arrhenius(A=(7.38316e+06,'m^3/(mol*s)'), n=1.31229e-07, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.016021952005170214, var=0.3543710496450803, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_Ext-2R-R_2R->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_Ext-2R-R_2R->C""")

H298 (kcal/mol) = -110.27
S298 (cal/mol*K) = -38.27
G298 (kcal/mol) = -98.87

! Template reaction: R_Recombination ! Flux pairs: S(715), S(361); F(37), S(361); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_Ext-2R-R_2R->C F(37)+S(715)=S(361) 7.383160e+12 0.000 0.000

1310.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

Arrhenius(A=(9.04e+06,'m^3/(mol*s)'), n=2.17087e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_Ext-2R-R_2R->C_Ext-2C-R_Ext-2C-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_Ext-2R-R_2R->C_Ext-2C-R_Ext-2C-R""")

H298 (kcal/mol) = -103.70
S298 (cal/mol*K) = -37.90
G298 (kcal/mol) = -92.40

! Template reaction: R_Recombination ! Flux pairs: S(716), S(361); F(37), S(361); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_Ext-2R-R_2R->C_Ext-2C-R_Ext-2C-R F(37)+S(716)=S(361) 9.040000e+12 0.000 0.000

1311.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

H298 (kcal/mol) = -104.35
S298 (cal/mol*K) = -38.43
G298 (kcal/mol) = -92.90

! Template reaction: R_Recombination ! Flux pairs: S(717), S(361); F(37), S(361); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_Ext-2R-R_2R->C_Ext-2C-R_Ext-2C-R F(37)+S(717)=S(361) 9.040000e+12 0.000 0.000

1312.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.2	+7.2	+7.2	+7.2

Arrhenius(A=(1.55564e+07,'m^3/(mol*s)'), n=-5.63145e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.7121440562946592, var=2.9508506800589083, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_3BrCClFINPSSi->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_3BrCClFINPSSi->C""")

H298 (kcal/mol) = -109.69
S298 (cal/mol*K) = -38.65
G298 (kcal/mol) = -98.18

! Template reaction: R_Recombination ! Flux pairs: S(718), S(361); F(37), S(361); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_3BrCClFINPSSi->C F(37)+S(718)=S(361) 1.555640e+13 -0.000 0.000

1313.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+6.9	+6.9	+6.9

H298 (kcal/mol) = -111.33
S298 (cal/mol*K) = -36.38
G298 (kcal/mol) = -100.49

! Template reaction: R_Recombination ! Flux pairs: S(719), S(361); F(37), S(361); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_Ext-2R-R_2R->C F(37)+S(719)=S(361) 7.383160e+12 0.000 0.000

1314.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

H298 (kcal/mol) = -84.19
S298 (cal/mol*K) = -47.28
G298 (kcal/mol) = -70.09

! Template reaction: R_Recombination ! Flux pairs: C3HF6(376), S(361); S(720), S(361); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_Ext-2R-R_2R->C_Ext-2C-R_Ext-2C-R S(720)+C3HF6(376)=S(361) 9.040000e+12 0.000 0.000

1315.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

H298 (kcal/mol) = -84.01
S298 (cal/mol*K) = -48.17
G298 (kcal/mol) = -69.65

! Template reaction: R_Recombination ! Flux pairs: C2HF4(69), S(361); S(721), S(361); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_Ext-2R-R_2R->C_Ext-2C-R_Ext-2C-R C2HF4(69)+S(721)=S(361) 9.040000e+12 0.000 0.000

1316.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

H298 (kcal/mol) = -85.21
S298 (cal/mol*K) = -43.66
G298 (kcal/mol) = -72.20

! Template reaction: R_Recombination ! Flux pairs: C4HF8(252), S(361); CHFO(722), S(361); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_Ext-2R-R_2R->C_Ext-2C-R_Ext-2C-R CHFO(722)+C4HF8(252)=S(361) 9.040000e+12 0.000 0.000

1317.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

H298 (kcal/mol) = -87.29
S298 (cal/mol*K) = -46.16
G298 (kcal/mol) = -73.54

! Template reaction: R_Recombination ! Flux pairs: CHF2(82), S(361); S(723), S(361); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_Ext-2R-R_2R->C_Ext-2C-R_Ext-2C-R CHF2(82)+S(723)=S(361) 9.040000e+12 0.000 0.000

1318.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.4	+7.5	+7.5

H298 (kcal/mol) = -98.70
S298 (cal/mol*K) = -32.35
G298 (kcal/mol) = -89.05

! Template reaction: R_Recombination ! Flux pairs: S(381), S(361); H(3), S(361); ! Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl_3BrCFINOPSSi->C H(3)+S(381)=S(361) 2.210370e+12 0.350 0.000

1319.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.4	+7.5	+7.5

H298 (kcal/mol) = -100.65
S298 (cal/mol*K) = -29.85
G298 (kcal/mol) = -91.75

! Template reaction: R_Recombination ! Flux pairs: H(3), S(361); S(349), S(361); ! Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl_3BrCFINOPSSi->C H(3)+S(349)=S(361) 2.210370e+12 0.350 0.000

1320.

⇔

Birad_R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.0	+7.1	+7.2

Arrhenius(A=(1667.73,'m^3/(mol*s)'), n=1.126, Ea=(-8.29601,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Y_rad;O_birad] for rate rule [C_sec_rad;O_birad] Euclidian distance = 2.0 family: Birad_R_Recombination""")

H298 (kcal/mol) = -99.78
S298 (cal/mol*K) = -33.71
G298 (kcal/mol) = -89.73

! Template reaction: Birad_R_Recombination ! Flux pairs: S(724), S(361); O(5), S(361); ! Estimated using template [Y_rad;O_birad] for rate rule [C_sec_rad;O_birad] ! Euclidian distance = 2.0 ! family: Birad_R_Recombination O(5)+S(724)=S(361) 1.667731e+09 1.126 -1.983

1321.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.5	+3.6	+4.2	+4.6

Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(6.94462,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -125.54
S298 (cal/mol*K) = -37.11
G298 (kcal/mol) = -114.48

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(725), S(361); F2(78), S(361); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(725)=S(361) 1.186544e+02 2.636 1.660

1322.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.5	+3.7	+4.2	+4.6

Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(6.24487,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -127.97
S298 (cal/mol*K) = -38.23
G298 (kcal/mol) = -116.57

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(726), S(361); F2(78), S(361); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(726)=S(361) 1.186544e+02 2.636 1.493

1323.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.5	+3.2	+3.9	+4.4

Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(15.7602,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -103.46
S298 (cal/mol*K) = -36.58
G298 (kcal/mol) = -92.56

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(727), S(361); F2(78), S(361); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(727)=S(361) 1.186544e+02 2.636 3.767

1324.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.5	+3.6	+4.2	+4.6

H298 (kcal/mol) = -126.63
S298 (cal/mol*K) = -36.94
G298 (kcal/mol) = -115.62

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(728), S(361); F2(78), S(361); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(728)=S(361) 1.186544e+02 2.636 1.583

1325.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-24.9	-10.0	-4.9	-2.4

Arrhenius(A=(4.14111,'m^3/(mol*s)'), n=1.29695, Ea=(277.913,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R',), comment="""Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R""")

H298 (kcal/mol) = 21.98
S298 (cal/mol*K) = -34.31
G298 (kcal/mol) = 32.20

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(729), S(361); HF(38), S(361); ! Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R HF(38)+S(729)=S(361) 4.141110e+06 1.297 66.423

1326.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-16.2	-5.7	-2.0	-0.2

H298 (kcal/mol) = -17.33
S298 (cal/mol*K) = -34.47
G298 (kcal/mol) = -7.06

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(730), S(361); HF(38), S(361); ! Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R HF(38)+S(730)=S(361) 4.141110e+06 1.297 46.523

1327.

⇔

intra_halogen_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.8	+5.9	+7.7	+8.6

Arrhenius(A=(1.64853e+07,'s^-1'), n=1.15307, Ea=(91.1234,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R5nF',), comment="""Estimated from node R5nF""")

H298 (kcal/mol) = -63.47
S298 (cal/mol*K) = -3.20
G298 (kcal/mol) = -62.51

! Template reaction: intra_halogen_migration ! Flux pairs: S(731), S(361); ! Estimated from node R5nF S(731)=S(361) 1.648530e+07 1.153 21.779

1328.

⇔

intra_halogen_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-2.0	+4.8	+7.5	+8.9

Arrhenius(A=(0.00930803,'s^-1'), n=4.16824, Ea=(107.756,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R3F',), comment="""Estimated from node R3F""")

H298 (kcal/mol) = -70.04
S298 (cal/mol*K) = -3.57
G298 (kcal/mol) = -68.98

! Template reaction: intra_halogen_migration ! Flux pairs: S(732), S(361); ! Estimated from node R3F S(732)=S(361) 9.308030e-03 4.168 25.754

1329.

⇔

intra_halogen_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.9	+6.0	+7.7	+8.7

Arrhenius(A=(1.64853e+07,'s^-1'), n=1.15307, Ea=(90.2812,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R5nF',), comment="""Estimated from node R5nF""")

H298 (kcal/mol) = -64.12
S298 (cal/mol*K) = -3.73
G298 (kcal/mol) = -63.01

! Template reaction: intra_halogen_migration ! Flux pairs: S(733), S(361); ! Estimated from node R5nF S(733)=S(361) 1.648530e+07 1.153 21.578

1330.

⇔

intra_halogen_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.0	+7.7	+9.4	+10.3

Arrhenius(A=(4.69879e+07,'s^-1'), n=1.42748, Ea=(81.4373,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.05505882546177618, var=61.63242994454046, Tref=1000.0, N=11, data_mean=0.0, correlation='F',), comment="""Estimated from node F""")

H298 (kcal/mol) = -71.60
S298 (cal/mol*K) = -1.45
G298 (kcal/mol) = -71.17

! Template reaction: intra_halogen_migration ! Flux pairs: S(734), S(361); ! Estimated from node F S(734)=S(361) 4.698790e+07 1.427 19.464

1331.

⇔

intra_halogen_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.8	+6.4	+8.0	+8.9

Arrhenius(A=(1.64853e+07,'s^-1'), n=1.15307, Ea=(81.5732,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R5nF',), comment="""Estimated from node R5nF""")

H298 (kcal/mol) = -71.10
S298 (cal/mol*K) = -1.68
G298 (kcal/mol) = -70.60

! Template reaction: intra_halogen_migration ! Flux pairs: S(735), S(361); ! Estimated from node R5nF S(735)=S(361) 1.648530e+07 1.153 19.496

1332.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.0	+5.5	+5.7	+5.8

Arrhenius(A=(6.07643e+06,'m^3/(mol*s)'), n=-0.212667, Ea=(11.4994,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS-R_N-4BrCFNOS->S_Sp-5R!H-4BrCFNO_3BrHINO->O_N-1CNO->C_N-4BrCFNO->N_N-1NO->N',), comment="""Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS-R_N-4BrCFNOS->S_Sp-5R!H-4BrCFNO_3BrHINO->O_N-1CNO->C_N-4BrCFNO->N_N-1NO->N""")

H298 (kcal/mol) = -12.72
S298 (cal/mol*K) = 1.64
G298 (kcal/mol) = -13.21

! Template reaction: H_Abstraction ! Flux pairs: OH(6), H2O(2); S(366), S(361); ! Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS- ! R_N-4BrCFNOS->S_Sp-5R!H-4BrCFNO_3BrHINO->O_N-1CNO->C_N-4BrCFNO->N_N-1NO->N OH(6)+S(366)=H2O(2)+S(361) 6.076430e+12 -0.213 2.748

1333.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-33.0	-13.9	-7.3	-3.8

Arrhenius(A=(2.22791e-07,'m^3/(mol*s)'), n=3.59921, Ea=(345.514,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CC_N-2Br1sCl1sF1sHI1s->H',), comment="""Estimated from node CC_N-2Br1sCl1sF1sHI1s->H""")

H298 (kcal/mol) = -53.19
S298 (cal/mol*K) = -42.57
G298 (kcal/mol) = -40.51

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C4HF8(252); C3HF6(376), C4HF8(252); ! Estimated from node CC_N-2Br1sCl1sF1sHI1s->H CF2(43)+C3HF6(376)=C4HF8(252) 2.227910e-01 3.599 82.580 DUPLICATE

1334.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-2.9	+3.2	+4.2	+4.2

Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(194.942,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -77.32
S298 (cal/mol*K) = -43.69
G298 (kcal/mol) = -64.30

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C2HF3(370), C4HF8(252); C2F5(153), C4HF8(252); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 C2F5(153)+C2HF3(370)=C4HF8(252) 1.051407e+60 -13.541 46.592

1335.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-11.4	-3.0	+0.2	+2.0

Arrhenius(A=(6.68018e-11,'m^3/(mol*s)'), n=4.72997, Ea=(133.507,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s',), comment="""Estimated from node CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s""")

H298 (kcal/mol) = -53.19
S298 (cal/mol*K) = -42.57
G298 (kcal/mol) = -40.51

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C4HF8(252); C3HF6(376), C4HF8(252); ! Estimated from node CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s CF2(43)+C3HF6(376)=C4HF8(252) 6.680180e-05 4.730 31.909 DUPLICATE

1336.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-12.7	-3.3	+0.1	+1.9

Arrhenius(A=(1.4885e-05,'m^3/(mol*s)'), n=3.30609, Ea=(160.699,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s',), comment="""Estimated from node CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -79.25
S298 (cal/mol*K) = -40.00
G298 (kcal/mol) = -67.33

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CHF(40), C4HF8(252); C3F7(147), C4HF8(252); ! Estimated from node CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s ! Multiplied by reaction path degeneracy 3.0 CHF(40)+C3F7(147)=C4HF8(252) 1.488495e+01 3.306 38.408

1337.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+4.8	+5.6	+6.0

Arrhenius(A=(1.575e+07,'m^3/(mol*s)'), n=3.11585e-09, Ea=(46.0564,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F',), comment="""Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F""")

H298 (kcal/mol) = -60.05
S298 (cal/mol*K) = -30.39
G298 (kcal/mol) = -51.00

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4HF7(549), C4HF8(252); F(37), C4HF8(252); ! Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F F(37)+C4HF7(549)=C4HF8(252) 1.575000e+13 0.000 11.008

1338.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.5	+4.6	+5.1	+5.5

Arrhenius(A=(0.00504,'m^3/(mol*s)'), n=2.41, Ea=(6.55736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_N-Sp-5R!H=4R!H_Sp-2R!H=1R!H_Ext-4R!H-R_2R!H->C',), comment="""Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_N-Sp-5R!H=4R!H_Sp-2R!H=1R!H_Ext-4R!H-R_2R!H->C Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -39.93
S298 (cal/mol*K) = -39.59
G298 (kcal/mol) = -28.14

! Template reaction: R_Addition_MultipleBond ! Flux pairs: CF2CF2(61), C4HF8(252); C2HF4(69), C4HF8(252); ! Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_N-Sp-5R!H=4R!H_Sp-2R!H=1R!H_Ext-4R!H-R_2R!H->C ! Multiplied by reaction path degeneracy 2.0 CF2CF2(61)+C2HF4(69)=C4HF8(252) 5.040000e+03 2.410 1.567

1339.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -114.05
S298 (cal/mol*K) = -39.58
G298 (kcal/mol) = -102.26

! Template reaction: R_Recombination ! Flux pairs: C4HF7(548), C4HF8(252); F(37), C4HF8(252); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -35.7 to 0.0 kJ/mol. F(37)+C4HF7(548)=C4HF8(252) 2.631310e-05 4.712 0.000

1340.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -113.65
S298 (cal/mol*K) = -40.42
G298 (kcal/mol) = -101.61

! Template reaction: R_Recombination ! Flux pairs: C4HF7(736), C4HF8(252); F(37), C4HF8(252); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -35.3 to 0.0 kJ/mol. F(37)+C4HF7(736)=C4HF8(252) 2.631310e-05 4.712 0.000

1341.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -115.71
S298 (cal/mol*K) = -37.49
G298 (kcal/mol) = -104.54

! Template reaction: R_Recombination ! Flux pairs: C4HF7(737), C4HF8(252); F(37), C4HF8(252); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -37.3 to 0.0 kJ/mol. F(37)+C4HF7(737)=C4HF8(252) 2.631310e-05 4.712 0.000

1342.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+3.9	+4.7	+5.3

H298 (kcal/mol) = -87.06
S298 (cal/mol*K) = -50.05
G298 (kcal/mol) = -72.14

! Template reaction: R_Recombination ! Flux pairs: C2HF4(69), C4HF8(252); C2F4(164), C4HF8(252); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 2.0 ! Ea raised from -5.5 to 0.0 kJ/mol. C2F4(164)+C2HF4(69)=C4HF8(252) 5.262620e-05 4.712 0.000

1343.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+3.9	+4.7	+5.3

H298 (kcal/mol) = -88.60
S298 (cal/mol*K) = -47.24
G298 (kcal/mol) = -74.52

! Template reaction: R_Recombination ! Flux pairs: CHF2(82), C4HF8(252); C3F6(163), C4HF8(252); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 2.0 ! Ea raised from -7.4 to 0.0 kJ/mol. CHF2(82)+C3F6(163)=C4HF8(252) 5.262620e-05 4.712 0.000

1345.

⇔

Birad_R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

H298 (kcal/mol) = -107.91
S298 (cal/mol*K) = -30.51
G298 (kcal/mol) = -98.82

! Template reaction: Birad_R_Recombination ! Flux pairs: F(37), C4HF8(252); C4HF7(738), C4HF8(252); ! Estimated using template [H/Val7_rad;Birad] for rate rule [Val7_rad;Birad] ! Euclidian distance = 1.0 ! family: Birad_R_Recombination F(37)+C4HF7(738)=C4HF8(252) 1.000000e+13 0.000 0.000

1346.

⇔

Birad_R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.6	+7.6

H298 (kcal/mol) = -109.94
S298 (cal/mol*K) = -42.57
G298 (kcal/mol) = -97.26

! Template reaction: Birad_R_Recombination ! Flux pairs: C3HF6(376), C4HF8(252); CF2(168), C4HF8(252); ! Estimated using template [Y_rad;Birad] for rate rule [C_ter_rad;Birad] ! Euclidian distance = 2.0 ! family: Birad_R_Recombination CF2(168)+C3HF6(376)=C4HF8(252) 2.044948e+12 0.382 -0.415

1347.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.5	+3.6	+4.2	+4.6

Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(6.6585,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -126.51
S298 (cal/mol*K) = -37.61
G298 (kcal/mol) = -115.31

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C4HF6(611), C4HF8(252); F2(78), C4HF8(252); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C4HF6(611)=C4HF8(252) 1.186544e+02 2.636 1.591

1348.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.7	+3.7	+4.3	+4.6

Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(5.06192,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -132.50
S298 (cal/mol*K) = -38.59
G298 (kcal/mol) = -121.00

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C4HF6(739), C4HF8(252); F2(78), C4HF8(252); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C4HF6(739)=C4HF8(252) 1.186544e+02 2.636 1.210

1350.

⇔

halocarbene_recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.1	+7.2	+7.3

H298 (kcal/mol) = -108.62
S298 (cal/mol*K) = -32.84
G298 (kcal/mol) = -98.83

! Template reaction: halocarbene_recombination ! Flux pairs: F(37), C4HF8(252); C4HF7(616), C4HF8(252); ! Estimated from node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F F(37)+C4HF7(616)=C4HF8(252) 5.185060e+11 0.472 0.000

1351.

⇔

halocarbene_recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.3	+6.6	+6.9	+7.0

H298 (kcal/mol) = -53.19
S298 (cal/mol*K) = -42.57
G298 (kcal/mol) = -40.51

! Template reaction: halocarbene_recombination ! Flux pairs: C3HF6(376), C4HF8(252); CF2(43), C4HF8(252); ! Estimated from node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl CF2(43)+C3HF6(376)=C4HF8(252) 7.867230e+08 1.250 0.000 DUPLICATE

1352.

⇔

intra_halogen_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-12.2	-0.1	+4.3	+6.6

Arrhenius(A=(0.0186161,'s^-1'), n=4.16824, Ea=(208.202,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R3F',), comment="""Estimated from node R3F Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -9.53
S298 (cal/mol*K) = 1.35
G298 (kcal/mol) = -9.93

! Template reaction: intra_halogen_migration ! Flux pairs: C4HF8(252), C4HF8(587); ! Estimated from node R3F ! Multiplied by reaction path degeneracy 2.0 C4HF8(252)=C4HF8(587) 1.861606e-02 4.168 49.762

1353.

⇔

intra_halogen_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-4.3	+4.3	+7.2	+8.7

Arrhenius(A=(2.01526e+12,'s^-1'), n=0.18834, Ea=(163.659,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R2F_Ext-1R!H-R_4R!H->C',), comment="""Estimated from node R2F_Ext-1R!H-R_4R!H->C Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -9.17
S298 (cal/mol*K) = 0.05
G298 (kcal/mol) = -9.18

! Template reaction: intra_halogen_migration ! Flux pairs: C4HF8(252), C4HF8(588); ! Estimated from node R2F_Ext-1R!H-R_4R!H->C ! Multiplied by reaction path degeneracy 2.0 C4HF8(252)=C4HF8(588) 2.015260e+12 0.188 39.115

1354.

⇔

intra_halogen_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-13.8	-0.6	+4.1	+6.6

Arrhenius(A=(0.00726632,'s^-1'), n=4.43046, Ea=(225.623,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R4F_Ext-3R!H-R',), comment="""Estimated from node R4F_Ext-3R!H-R Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -8.16
S298 (cal/mol*K) = -0.72
G298 (kcal/mol) = -7.95

! Template reaction: intra_halogen_migration ! Flux pairs: C4HF8(252), C4HF8(589); ! Estimated from node R4F_Ext-3R!H-R ! Multiplied by reaction path degeneracy 2.0 C4HF8(252)=C4HF8(589) 7.266320e-03 4.430 53.925

1356.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.2	+7.2	+7.2	+7.2

Arrhenius(A=(1.55383e+07,'m^3/(mol*s)'), n=7.91731e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.4106194988574241, var=0.041321879286125504, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_N-3BrCO->Br_3CO->O',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_N-3BrCO->Br_3CO->O""")

H298 (kcal/mol) = -120.77
S298 (cal/mol*K) = -32.61
G298 (kcal/mol) = -111.05

! Template reaction: R_Recombination ! Flux pairs: HCO(14), CHFO(47); F(37), CHFO(47); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_N-3BrCO->Br_3CO->O F(37)+HCO(14)=CHFO(47) 1.553830e+13 0.000 0.000

1357.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.2	+2.0	+2.5	+2.9

Arrhenius(A=(9.98266e-07,'m^3/(mol*s)'), n=2.68204, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.2693008724972855, var=814.5040851448289, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_N-2BrCClFHNO->O_N-2CHN->N_2CH->C_Ext-2C-R_3R!H->F_Ext-2C-R_N-4R!H->C',), comment="""Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_N-2BrCClFHNO->O_N-2CHN->N_2CH->C_Ext-2C-R_3R!H->F_Ext-2C-R_N-4R!H->C Ea raised from -1.6 to 0.0 kJ/mol.""")

H298 (kcal/mol) = -100.84
S298 (cal/mol*K) = -27.97
G298 (kcal/mol) = -92.50

! Template reaction: R_Recombination ! Flux pairs: H(3), CHFO(47); CFO(51), CHFO(47); ! Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_N-2BrCClFHNO->O_N-2CHN->N_2CH->C_Ext-2C-R_3R!H->F_Ext-2C-R_N-4R!H->C ! Ea raised from -1.6 to 0.0 kJ/mol. H(3)+CFO(51)=CHFO(47) 9.982660e-01 2.682 0.000

1358.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.4	+7.4	+7.4	+7.4

Arrhenius(A=(2.41e+07,'m^3/(mol*s)'), n=3.4192e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_1R!H->O_N-4BrClFHO->Cl_2R!H->C_4BrFHO-u1_N-4BrFHO->F_4HO->O',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_1R!H->O_N-4BrClFHO->Cl_2R!H->C_4BrFHO-u1_N-4BrFHO->F_4HO->O""")

H298 (kcal/mol) = -103.08
S298 (cal/mol*K) = -3.42
G298 (kcal/mol) = -102.06

! Template reaction: Disproportionation ! Flux pairs: OH(6), H2O(2); CH2FO(326), CHFO(47); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_1R!H->O_N-4BrClFHO->Cl_2R!H->C_4BrFHO-u1_N-4BrFHO->F_4HO->O OH(6)+CH2FO(326)=H2O(2)+CHFO(47) 2.410000e+13 0.000 0.000

1359.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.3	+7.3	+7.3

Arrhenius(A=(2e+07,'m^3/(mol*s)'), n=1.3714e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_N-4BrHO->H_Sp-2R!H-1CN_1CN->C_N-2R!H->C_2NO->O',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_N-4BrHO->H_Sp-2R!H-1CN_1CN->C_N-2R!H->C_2NO->O Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -108.26
S298 (cal/mol*K) = -1.46
G298 (kcal/mol) = -107.83

! Template reaction: Disproportionation ! Flux pairs: CH2FO(741), CHFO(47); OH(6), H2O(2); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_N-4BrHO->H_Sp-2R!H-1CN_1CN->C_N-2R!H->C_2NO->O ! Multiplied by reaction path degeneracy 2.0 OH(6)+CH2FO(741)=H2O(2)+CHFO(47) 2.000000e+13 0.000 0.000

1360.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-32.9	-13.7	-7.0	-3.5

Arrhenius(A=(4.45582e-07,'m^3/(mol*s)'), n=3.59921, Ea=(346.981,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CC_N-2Br1sCl1sF1sHI1s->H',), comment="""Estimated from node CC_N-2Br1sCl1sF1sHI1s->H Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -52.45
S298 (cal/mol*K) = -41.07
G298 (kcal/mol) = -40.21

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(740); S(742), S(740); ! Estimated from node CC_N-2Br1sCl1sF1sHI1s->H ! Multiplied by reaction path degeneracy 2.0 CF2(43)+S(742)=S(740) 4.455820e-01 3.599 82.930 DUPLICATE

1361.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-4.2	+2.5	+3.8	+3.9

Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(207.933,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -69.18
S298 (cal/mol*K) = -41.86
G298 (kcal/mol) = -56.71

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C3HF5(368), S(740); CHF3(42), S(740); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 CHF3(42)+C3HF5(368)=S(740) 1.051407e+60 -13.541 49.697

1362.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-3.1	+3.1	+4.1	+4.2

Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(197.202,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -75.88
S298 (cal/mol*K) = -44.01
G298 (kcal/mol) = -62.77

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C2HF3(370), S(740); C2HF5(81), S(740); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 C2HF3(370)+C2HF5(81)=S(740) 1.051407e+60 -13.541 47.132

1363.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-11.2	-2.7	+0.5	+2.2

Arrhenius(A=(1.33604e-10,'m^3/(mol*s)'), n=4.72997, Ea=(134.624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s',), comment="""Estimated from node CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -52.45
S298 (cal/mol*K) = -41.07
G298 (kcal/mol) = -40.21

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(740); S(742), S(740); ! Estimated from node CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s ! Multiplied by reaction path degeneracy 2.0 CF2(43)+S(742)=S(740) 1.336036e-04 4.730 32.176 DUPLICATE

1364.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.0	+4.1	+4.9	+5.3

Arrhenius(A=(22.4644,'m^3/(mol*s)'), n=1.4485, Ea=(31.4075,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HY_N-3Br1sCCl1sF1sHI1s->F1s_N-4Br1sCl1sF1sI1s->Br1s_N-2Br1sCl1sF1sHI1s->H_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R',), comment="""Estimated from node HY_N-3Br1sCCl1sF1sHI1s->F1s_N-4Br1sCl1sF1sI1s->Br1s_N-2Br1sCl1sF1sHI1s->H_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R""")

H298 (kcal/mol) = -72.97
S298 (cal/mol*K) = -38.78
G298 (kcal/mol) = -61.41

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C4HF7(616), S(740); HF(38), S(740); ! Estimated from node ! HY_N-3Br1sCCl1sF1sHI1s->F1s_N-4Br1sCl1sF1sI1s->Br1s_N-2Br1sCl1sF1sHI1s->H_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R HF(38)+C4HF7(616)=S(740) 2.246440e+07 1.448 7.507

1365.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-12.7	-3.3	+0.1	+1.9

Arrhenius(A=(1.4885e-05,'m^3/(mol*s)'), n=3.30609, Ea=(160.419,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s',), comment="""Estimated from node CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -79.45
S298 (cal/mol*K) = -40.12
G298 (kcal/mol) = -67.49

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CHF(40), S(740); C3HF7(232), S(740); ! Estimated from node CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s ! Multiplied by reaction path degeneracy 3.0 CHF(40)+C3HF7(232)=S(740) 1.488495e+01 3.306 38.341

1366.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.0	+6.0	+6.0

Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(0.851408,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")

H298 (kcal/mol) = -113.11
S298 (cal/mol*K) = -41.39
G298 (kcal/mol) = -100.78

! Template reaction: R_Recombination ! Flux pairs: S(621), S(740); F(37), S(740); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(621)=S(740) 1.000000e+12 0.000 0.203

1367.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+6.0	+6.0	+6.0

Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(0.690932,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")

H298 (kcal/mol) = -113.62
S298 (cal/mol*K) = -37.36
G298 (kcal/mol) = -102.49

! Template reaction: R_Recombination ! Flux pairs: S(743), S(740); F(37), S(740); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(743)=S(740) 1.000000e+12 0.000 0.165

1368.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.8	+3.3	+4.1	+4.7

Arrhenius(A=(1.31566e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Ea raised from -7.7 to 0.0 kJ/mol.""")

H298 (kcal/mol) = -88.85
S298 (cal/mol*K) = -51.45
G298 (kcal/mol) = -73.52

! Template reaction: R_Recombination ! Flux pairs: C2HF4(69), S(740); C2HF4(69), S(740); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -7.7 to 0.0 kJ/mol. C2HF4(69)+C2HF4(69)=S(740) 1.315655e-05 4.712 0.000

1369.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -88.96
S298 (cal/mol*K) = -48.57
G298 (kcal/mol) = -74.49

! Template reaction: R_Recombination ! Flux pairs: C3HF6(376), S(740); CHF2(82), S(740); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -7.9 to 0.0 kJ/mol. CHF2(82)+C3HF6(376)=S(740) 2.631310e-05 4.712 0.000

1371.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.7	+3.7	+4.3	+4.7

Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(4.48771,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -134.95
S298 (cal/mol*K) = -39.16
G298 (kcal/mol) = -123.28

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(744), S(740); F2(78), S(740); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(744)=S(740) 1.186544e+02 2.636 1.073

1372.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.7	+3.7	+4.3	+4.6

Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(5.06171,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -132.50
S298 (cal/mol*K) = -38.25
G298 (kcal/mol) = -121.10

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(745), S(740); F2(78), S(740); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(745)=S(740) 1.186544e+02 2.636 1.210

1374.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-32.8	-13.5	-6.8	-3.3

H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(679); S(361), S(679); ! Estimated from node CC_N-2Br1sCl1sF1sHI1s->H ! Multiplied by reaction path degeneracy 4.0 CF2(43)+S(361)=S(679) 8.911640e-01 3.599 83.460 DUPLICATE

1375.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-4.6	+2.4	+3.7	+3.8

H298 (kcal/mol) = -67.16
S298 (cal/mol*K) = -39.58
G298 (kcal/mol) = -55.36

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C4HF7(616), S(679); S(710), S(679); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 S(710)+C4HF7(616)=S(679) 1.051407e+60 -13.541 50.487

1376.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-5.1	+2.1	+3.5	+3.7

Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(216.151,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -64.18
S298 (cal/mol*K) = -39.52
G298 (kcal/mol) = -52.40

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C3HF5(368), S(679); S(712), S(679); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 C3HF5(368)+S(712)=S(679) 1.051407e+60 -13.541 51.661

1377.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-3.0	+3.1	+4.1	+4.1

H298 (kcal/mol) = -77.77
S298 (cal/mol*K) = -41.12
G298 (kcal/mol) = -65.51

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C5HF9(393), S(679); CHF2O(711), S(679); ! Estimated from node Root ! Multiplied by reaction path degeneracy 2.0 CHF2O(711)+C5HF9(393)=S(679) 7.009380e+59 -13.541 46.425

1378.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-3.7	+2.8	+4.0	+4.0

H298 (kcal/mol) = -72.32
S298 (cal/mol*K) = -41.52
G298 (kcal/mol) = -59.95

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C2HF3(370), S(679); S(713), S(679); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 C2HF3(370)+S(713)=S(679) 1.051407e+60 -13.541 48.486

1379.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-11.7	-3.1	+0.1	+1.9

H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(679); S(361), S(679); ! Estimated from node CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s CF2(43)+S(361)=S(679) 6.680180e-05 4.730 32.582 DUPLICATE

1380.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-13.0	-3.5	-0.0	+1.8

H298 (kcal/mol) = -77.31
S298 (cal/mol*K) = -37.81
G298 (kcal/mol) = -66.04

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CHF(40), S(679); S(746), S(679); ! Estimated from node CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s ! Multiplied by reaction path degeneracy 3.0 CHF(40)+S(746)=S(679) 1.488495e+01 3.306 39.082

1381.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.3	+4.6	+3.9	+3.4

H298 (kcal/mol) = -41.89
S298 (cal/mol*K) = -31.02
G298 (kcal/mol) = -32.65

! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(747), S(679); F(37), S(679); ! Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_2R!H->O F(37)+S(747)=S(679) 4.082610e+26 -5.078 3.721

1384.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+6.9	+6.9	+6.9

H298 (kcal/mol) = -110.27
S298 (cal/mol*K) = -38.27
G298 (kcal/mol) = -98.87

! Template reaction: R_Recombination ! Flux pairs: S(748), S(679); F(37), S(679); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_Ext-2R-R_2R->C F(37)+S(748)=S(679) 7.383160e+12 0.000 0.000

1385.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

H298 (kcal/mol) = -103.70
S298 (cal/mol*K) = -37.90
G298 (kcal/mol) = -92.40

! Template reaction: R_Recombination ! Flux pairs: S(749), S(679); F(37), S(679); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_Ext-2R-R_2R->C_Ext-2C-R_Ext-2C-R F(37)+S(749)=S(679) 9.040000e+12 0.000 0.000

1386.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

H298 (kcal/mol) = -98.70
S298 (cal/mol*K) = -37.90
G298 (kcal/mol) = -87.40

! Template reaction: R_Recombination ! Flux pairs: S(750), S(679); F(37), S(679); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_Ext-2R-R_2R->C_Ext-2C-R_Ext-2C-R F(37)+S(750)=S(679) 9.040000e+12 0.000 0.000

1387.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

H298 (kcal/mol) = -104.35
S298 (cal/mol*K) = -38.43
G298 (kcal/mol) = -92.90

! Template reaction: R_Recombination ! Flux pairs: S(751), S(679); F(37), S(679); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_Ext-2R-R_2R->C_Ext-2C-R_Ext-2C-R F(37)+S(751)=S(679) 9.040000e+12 0.000 0.000

1388.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.2	+7.2	+7.2	+7.2

H298 (kcal/mol) = -109.69
S298 (cal/mol*K) = -38.65
G298 (kcal/mol) = -98.18

! Template reaction: R_Recombination ! Flux pairs: S(752), S(679); F(37), S(679); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_3BrCClFINPSSi->C F(37)+S(752)=S(679) 1.555640e+13 -0.000 0.000

1389.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+6.9	+6.9	+6.9

H298 (kcal/mol) = -111.33
S298 (cal/mol*K) = -36.38
G298 (kcal/mol) = -100.49

! Template reaction: R_Recombination ! Flux pairs: S(753), S(679); F(37), S(679); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_Ext-2R-R_2R->C F(37)+S(753)=S(679) 7.383160e+12 0.000 0.000

1390.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

H298 (kcal/mol) = -80.40
S298 (cal/mol*K) = -47.78
G298 (kcal/mol) = -66.16

! Template reaction: R_Recombination ! Flux pairs: C3HF6(376), S(679); S(721), S(679); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_Ext-2R-R_2R->C_Ext-2C-R_Ext-2C-R C3HF6(376)+S(721)=S(679) 9.040000e+12 0.000 0.000

1391.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

H298 (kcal/mol) = -82.33
S298 (cal/mol*K) = -44.79
G298 (kcal/mol) = -68.98

! Template reaction: R_Recombination ! Flux pairs: C4HF8(252), S(679); S(720), S(679); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_Ext-2R-R_2R->C_Ext-2C-R_Ext-2C-R S(720)+C4HF8(252)=S(679) 9.040000e+12 0.000 0.000

1392.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

H298 (kcal/mol) = -83.57
S298 (cal/mol*K) = -48.65
G298 (kcal/mol) = -69.07

! Template reaction: R_Recombination ! Flux pairs: C2HF4(69), S(679); S(723), S(679); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_Ext-2R-R_2R->C_Ext-2C-R_Ext-2C-R C2HF4(69)+S(723)=S(679) 9.040000e+12 0.000 0.000

1393.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

H298 (kcal/mol) = -92.00
S298 (cal/mol*K) = -44.90
G298 (kcal/mol) = -78.62

! Template reaction: R_Recombination ! Flux pairs: S(259), S(679); CHFO(722), S(679); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_Ext-2R-R_2R->C_Ext-2C-R_Ext-2C-R CHFO(722)+S(259)=S(679) 9.040000e+12 0.000 0.000

1394.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

H298 (kcal/mol) = -87.29
S298 (cal/mol*K) = -46.16
G298 (kcal/mol) = -73.54

! Template reaction: R_Recombination ! Flux pairs: CHF2(82), S(679); S(349), S(679); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_Ext-2R-R_2R->C_Ext-2C-R_Ext-2C-R CHF2(82)+S(349)=S(679) 9.040000e+12 0.000 0.000

1395.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.4	+7.5	+7.5

H298 (kcal/mol) = -98.70
S298 (cal/mol*K) = -32.35
G298 (kcal/mol) = -89.05

! Template reaction: R_Recombination ! Flux pairs: S(694), S(679); H(3), S(679); ! Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl_3BrCFINOPSSi->C H(3)+S(694)=S(679) 2.210370e+12 0.350 0.000

1396.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.4	+7.5	+7.5

H298 (kcal/mol) = -100.65
S298 (cal/mol*K) = -29.85
G298 (kcal/mol) = -91.75

! Template reaction: R_Recombination ! Flux pairs: H(3), S(679); S(668), S(679); ! Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl_3BrCFINOPSSi->C H(3)+S(668)=S(679) 2.210370e+12 0.350 0.000

1397.

⇔

Birad_R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+7.0	+7.1	+7.2

Arrhenius(A=(1667.73,'m^3/(mol*s)'), n=1.126, Ea=(-8.29601,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Y_rad;O_birad] for rate rule [C_sec_rad;O_birad] Euclidian distance = 2.0 family: Birad_R_Recombination""")

H298 (kcal/mol) = -99.78
S298 (cal/mol*K) = -33.71
G298 (kcal/mol) = -89.73

! Template reaction: Birad_R_Recombination ! Flux pairs: S(754), S(679); O(5), S(679); ! Estimated using template [Y_rad;O_birad] for rate rule [C_sec_rad;O_birad] ! Euclidian distance = 2.0 ! family: Birad_R_Recombination O(5)+S(754)=S(679) 1.667731e+09 1.126 -1.983

1398.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+3.6	+4.2	+4.6

H298 (kcal/mol) = -123.29
S298 (cal/mol*K) = -37.51
G298 (kcal/mol) = -112.11

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(755), S(679); F2(78), S(679); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(755)=S(679) 1.186544e+02 2.636 1.825

1399.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.5	+3.6	+4.2	+4.6

H298 (kcal/mol) = -125.54
S298 (cal/mol*K) = -37.11
G298 (kcal/mol) = -114.48

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(756), S(679); F2(78), S(679); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(756)=S(679) 1.186544e+02 2.636 1.660

1400.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+3.6	+4.2	+4.6

H298 (kcal/mol) = -122.97
S298 (cal/mol*K) = -38.23
G298 (kcal/mol) = -111.57

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(757), S(679); F2(78), S(679); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(757)=S(679) 1.186544e+02 2.636 1.850

1401.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.5	+3.2	+3.9	+4.4

H298 (kcal/mol) = -103.46
S298 (cal/mol*K) = -36.58
G298 (kcal/mol) = -92.56

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(758), S(679); F2(78), S(679); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(758)=S(679) 1.186544e+02 2.636 3.767

1402.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.5	+3.6	+4.2	+4.6

H298 (kcal/mol) = -126.63
S298 (cal/mol*K) = -36.94
G298 (kcal/mol) = -115.62

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(759), S(679); F2(78), S(679); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(759)=S(679) 1.186544e+02 2.636 1.583

1403.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-24.9	-10.0	-4.9	-2.4

H298 (kcal/mol) = 21.98
S298 (cal/mol*K) = -34.31
G298 (kcal/mol) = 32.20

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(760), S(679); HF(38), S(679); ! Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R HF(38)+S(760)=S(679) 4.141110e+06 1.297 66.423

1404.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-16.2	-5.7	-2.0	-0.2

H298 (kcal/mol) = -17.33
S298 (cal/mol*K) = -34.47
G298 (kcal/mol) = -7.06

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(761), S(679); HF(38), S(679); ! Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R HF(38)+S(761)=S(679) 4.141110e+06 1.297 46.523

1405.

⇔

intra_halogen_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.8	+5.9	+7.7	+8.6

H298 (kcal/mol) = -63.47
S298 (cal/mol*K) = -3.20
G298 (kcal/mol) = -62.51

! Template reaction: intra_halogen_migration ! Flux pairs: S(762), S(679); ! Estimated from node R5nF S(762)=S(679) 1.648530e+07 1.153 21.779

1406.

⇔

intra_halogen_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.1	+5.6	+7.5	+8.5

Arrhenius(A=(1.64853e+07,'s^-1'), n=1.15307, Ea=(97.7491,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R5nF',), comment="""Estimated from node R5nF""")

H298 (kcal/mol) = -58.47
S298 (cal/mol*K) = -3.20
G298 (kcal/mol) = -57.51

! Template reaction: intra_halogen_migration ! Flux pairs: S(763), S(679); ! Estimated from node R5nF S(763)=S(679) 1.648530e+07 1.153 23.363

1407.

⇔

intra_halogen_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-2.0	+4.8	+7.5	+8.9

H298 (kcal/mol) = -70.04
S298 (cal/mol*K) = -3.57
G298 (kcal/mol) = -68.98

! Template reaction: intra_halogen_migration ! Flux pairs: S(764), S(679); ! Estimated from node R3F S(764)=S(679) 9.308030e-03 4.168 25.754

1408.

⇔

intra_halogen_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.9	+6.0	+7.7	+8.7

H298 (kcal/mol) = -64.12
S298 (cal/mol*K) = -3.73
G298 (kcal/mol) = -63.01

! Template reaction: intra_halogen_migration ! Flux pairs: S(765), S(679); ! Estimated from node R5nF S(765)=S(679) 1.648530e+07 1.153 21.578

1409.

⇔

intra_halogen_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.0	+7.7	+9.4	+10.3

H298 (kcal/mol) = -71.60
S298 (cal/mol*K) = -1.45
G298 (kcal/mol) = -71.17

! Template reaction: intra_halogen_migration ! Flux pairs: S(766), S(679); ! Estimated from node F S(766)=S(679) 4.698790e+07 1.427 19.464

1410.

⇔

intra_halogen_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.8	+6.4	+8.0	+8.9

H298 (kcal/mol) = -71.10
S298 (cal/mol*K) = -1.68
G298 (kcal/mol) = -70.60

! Template reaction: intra_halogen_migration ! Flux pairs: S(767), S(679); ! Estimated from node R5nF S(767)=S(679) 1.648530e+07 1.153 19.496

1411.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.0	+5.5	+5.7	+5.8

H298 (kcal/mol) = -12.73
S298 (cal/mol*K) = 1.64
G298 (kcal/mol) = -13.21

! Template reaction: H_Abstraction ! Flux pairs: OH(6), H2O(2); S(685), S(679); ! Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS- ! R_N-4BrCFNOS->S_Sp-5R!H-4BrCFNO_3BrHINO->O_N-1CNO->C_N-4BrCFNO->N_N-1NO->N OH(6)+S(685)=H2O(2)+S(679) 6.076430e+12 -0.213 2.748

1412.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-34.5	-14.5	-7.6	-3.9

Arrhenius(A=(4.45582e-07,'m^3/(mol*s)'), n=3.59921, Ea=(362.717,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CC_N-2Br1sCl1sF1sHI1s->H',), comment="""Estimated from node CC_N-2Br1sCl1sF1sHI1s->H Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -44.54
S298 (cal/mol*K) = -38.83
G298 (kcal/mol) = -32.97

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(259); C4HF8(252), S(259); ! Estimated from node CC_N-2Br1sCl1sF1sHI1s->H ! Multiplied by reaction path degeneracy 2.0 CF2(43)+C4HF8(252)=S(259) 4.455820e-01 3.599 86.691 DUPLICATE

1413.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-5.5	+1.9	+3.3	+3.6

H298 (kcal/mol) = -61.69
S298 (cal/mol*K) = -41.03
G298 (kcal/mol) = -49.46

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C3HF5(368), S(259); C2F5(153), S(259); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 C2F5(153)+C3HF5(368)=S(259) 1.051407e+60 -13.541 52.652

1414.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-4.5	+2.4	+3.7	+3.8

Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(210.712,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -67.48
S298 (cal/mol*K) = -42.46
G298 (kcal/mol) = -54.83

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C2HF3(370), S(259); C3F7(147), S(259); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 C2HF3(370)+C3F7(147)=S(259) 1.051407e+60 -13.541 50.361

1415.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-12.8	-3.7	-0.3	+1.6

Arrhenius(A=(6.68018e-11,'m^3/(mol*s)'), n=4.72997, Ea=(146.918,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s',), comment="""Estimated from node CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s""")

H298 (kcal/mol) = -44.54
S298 (cal/mol*K) = -38.83
G298 (kcal/mol) = -32.97

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(259); C4HF8(252), S(259); ! Estimated from node CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s CF2(43)+C4HF8(252)=S(259) 6.680180e-05 4.730 35.114 DUPLICATE

1416.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-14.0	-4.0	-0.4	+1.6

Arrhenius(A=(1.4885e-05,'m^3/(mol*s)'), n=3.30609, Ea=(173.304,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s',), comment="""Estimated from node CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -70.70
S298 (cal/mol*K) = -36.39
G298 (kcal/mol) = -59.86

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CHF(40), S(259); C4F9(145), S(259); ! Estimated from node CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s ! Multiplied by reaction path degeneracy 3.0 CHF(40)+C4F9(145)=S(259) 1.488495e+01 3.306 41.421

1417.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.6	+4.4	+5.3	+5.8

H298 (kcal/mol) = -52.79
S298 (cal/mol*K) = -28.43
G298 (kcal/mol) = -44.32

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C5HF9(437), S(259); F(37), S(259); ! Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F F(37)+C5HF9(437)=S(259) 1.575000e+13 0.000 12.911

1418.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.6	+3.0	+3.7	+4.2

Arrhenius(A=(6.00392e-07,'m^3/(mol*s)'), n=3.22539, Ea=(8.92397,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.6344808260200242, var=1.3100047285217136, Tref=1000.0, N=132, data_mean=0.0, correlation='Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_Ext-3R-R_Ext-1R!H-R_N-8R!H-inRing_Ext-1R!H-R',), comment="""Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_Ext-3R-R_Ext-1R!H-R_N-8R!H-inRing_Ext-1R!H-R Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -29.54
S298 (cal/mol*K) = -37.96
G298 (kcal/mol) = -18.22

! Template reaction: R_Addition_MultipleBond ! Flux pairs: CF2CF2(61), S(259); C3HF6(376), S(259); ! Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_Ext-3R-R_Ext-1R!H-R_N-8R!H-inRing_Ext-1R!H-R ! Multiplied by reaction path degeneracy 2.0 CF2CF2(61)+C3HF6(376)=S(259) 6.003920e-01 3.225 2.133

1419.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -98.70
S298 (cal/mol*K) = -37.90
G298 (kcal/mol) = -87.40

! Template reaction: R_Recombination ! Flux pairs: C5HF9(768), S(259); F(37), S(259); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -19.3 to 0.0 kJ/mol. F(37)+C5HF9(768)=S(259) 2.631310e-05 4.712 0.000

1420.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -104.35
S298 (cal/mol*K) = -38.43
G298 (kcal/mol) = -92.90

! Template reaction: R_Recombination ! Flux pairs: C5HF9(436), S(259); F(37), S(259); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -25.6 to 0.0 kJ/mol. F(37)+C5HF9(436)=S(259) 2.631310e-05 4.712 0.000

1421.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -103.94
S298 (cal/mol*K) = -39.27
G298 (kcal/mol) = -92.24

! Template reaction: R_Recombination ! Flux pairs: C5HF9(769), S(259); F(37), S(259); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -25.2 to 0.0 kJ/mol. F(37)+C5HF9(769)=S(259) 2.631310e-05 4.712 0.000

1422.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -111.33
S298 (cal/mol*K) = -36.38
G298 (kcal/mol) = -100.49

! Template reaction: R_Recombination ! Flux pairs: C5HF9(348), S(259); F(37), S(259); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -32.9 to 0.0 kJ/mol. F(37)+C5HF9(348)=S(259) 2.631310e-05 4.712 0.000

1423.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.8	+3.5	+4.5	+5.1

Arrhenius(A=(5.26262e-11,'m^3/(mol*s)'), n=4.71246, Ea=(6.01208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -78.08
S298 (cal/mol*K) = -48.49
G298 (kcal/mol) = -63.63

! Template reaction: R_Recombination ! Flux pairs: C2HF4(69), S(259); C3F6(163), S(259); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 2.0 C2HF4(69)+C3F6(163)=S(259) 5.262620e-05 4.712 1.437

1424.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.6	+3.4	+4.4	+5.1

Arrhenius(A=(5.26262e-11,'m^3/(mol*s)'), n=4.71246, Ea=(7.90295,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -76.66
S298 (cal/mol*K) = -48.42
G298 (kcal/mol) = -62.23

! Template reaction: R_Recombination ! Flux pairs: C3HF6(376), S(259); C2F4(164), S(259); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 2.0 C2F4(164)+C3HF6(376)=S(259) 5.262620e-05 4.712 1.889

1425.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.2	+3.7	+4.6	+5.2

Arrhenius(A=(5.26262e-11,'m^3/(mol*s)'), n=4.71246, Ea=(2.59615,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -80.69
S298 (cal/mol*K) = -45.00
G298 (kcal/mol) = -67.27

! Template reaction: R_Recombination ! Flux pairs: CHF2(82), S(259); C4F8(157), S(259); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 2.0 CHF2(82)+C4F8(157)=S(259) 5.262620e-05 4.712 0.620

1427.

⇔

Birad_R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

H298 (kcal/mol) = -103.54
S298 (cal/mol*K) = -29.40
G298 (kcal/mol) = -94.78

! Template reaction: Birad_R_Recombination ! Flux pairs: F(37), S(259); C5HF9(387), S(259); ! Estimated using template [H/Val7_rad;Birad] for rate rule [Val7_rad;Birad] ! Euclidian distance = 1.0 ! family: Birad_R_Recombination F(37)+C5HF9(387)=S(259) 1.000000e+13 0.000 0.000

1428.

⇔

Birad_R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.6	+7.6

H298 (kcal/mol) = -101.29
S298 (cal/mol*K) = -38.83
G298 (kcal/mol) = -89.72

! Template reaction: Birad_R_Recombination ! Flux pairs: C4HF8(252), S(259); CF2(168), S(259); ! Estimated using template [Y_rad;Birad] for rate rule [C_ter_rad;Birad] ! Euclidian distance = 2.0 ! family: Birad_R_Recombination CF2(168)+C4HF8(252)=S(259) 2.044948e+12 0.382 -0.415

1429.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+3.6	+4.2	+4.6

Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(7.6624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -123.21
S298 (cal/mol*K) = -38.34
G298 (kcal/mol) = -111.79

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C5HF8(770), S(259); F2(78), S(259); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C5HF8(770)=S(259) 1.186544e+02 2.636 1.831

1430.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+3.4	+4.0	+4.5

H298 (kcal/mol) = -111.29
S298 (cal/mol*K) = -34.67
G298 (kcal/mol) = -100.95

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C5HF8(771), S(259); F2(78), S(259); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C5HF8(771)=S(259) 1.186544e+02 2.636 2.891

1431.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.5	+3.6	+4.2	+4.6

H298 (kcal/mol) = -126.63
S298 (cal/mol*K) = -36.94
G298 (kcal/mol) = -115.62

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C5HF8(352), S(259); F2(78), S(259); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C5HF8(352)=S(259) 1.186544e+02 2.636 1.583

1433.

⇔

halocarbene_recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.1	+7.2	+7.3

H298 (kcal/mol) = -101.82
S298 (cal/mol*K) = -31.60
G298 (kcal/mol) = -92.41

! Template reaction: halocarbene_recombination ! Flux pairs: F(37), S(259); C5HF9(393), S(259); ! Estimated from node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F F(37)+C5HF9(393)=S(259) 5.185060e+11 0.472 0.000

1434.

⇔

halocarbene_recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+6.5	+6.8	+6.9

Arrhenius(A=(786.723,'m^3/(mol*s)'), n=1.25031, Ea=(2.92644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl',), comment="""Estimated from node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl""")

H298 (kcal/mol) = -44.54
S298 (cal/mol*K) = -38.83
G298 (kcal/mol) = -32.97

! Template reaction: halocarbene_recombination ! Flux pairs: C4HF8(252), S(259); CF2(43), S(259); ! Estimated from node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl CF2(43)+C4HF8(252)=S(259) 7.867230e+08 1.250 0.699 DUPLICATE

1435.

⇔

intra_halogen_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-9.2	+1.4	+5.3	+7.4

H298 (kcal/mol) = -24.91
S298 (cal/mol*K) = -0.02
G298 (kcal/mol) = -24.90

! Template reaction: intra_halogen_migration ! Flux pairs: S(259), S(625); ! Estimated from node R3F ! Multiplied by reaction path degeneracy 2.0 S(259)=S(625) 1.861606e-02 4.168 42.767

1436.

⇔

intra_halogen_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-11.6	+0.5	+4.8	+7.1

Arrhenius(A=(0.00726632,'s^-1'), n=4.43046, Ea=(204.648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R4F_Ext-3R!H-R',), comment="""Estimated from node R4F_Ext-3R!H-R Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -18.89
S298 (cal/mol*K) = -0.07
G298 (kcal/mol) = -18.87

! Template reaction: intra_halogen_migration ! Flux pairs: S(259), S(624); ! Estimated from node R4F_Ext-3R!H-R ! Multiplied by reaction path degeneracy 2.0 S(259)=S(624) 7.266320e-03 4.430 48.912

1437.

⇔

intra_halogen_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-2.9	+5.0	+7.7	+9.0

H298 (kcal/mol) = -16.28
S298 (cal/mol*K) = -0.29
G298 (kcal/mol) = -16.20

! Template reaction: intra_halogen_migration ! Flux pairs: S(259), S(626); ! Estimated from node R2F_Ext-1R!H-R_4R!H->C ! Multiplied by reaction path degeneracy 2.0 S(259)=S(626) 2.015260e+12 0.188 35.865

1438.

⇔

intra_halogen_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-7.6	+1.9	+5.1	+6.8

Arrhenius(A=(3.29706e+07,'s^-1'), n=1.15307, Ea=(174.226,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R5nF',), comment="""Estimated from node R5nF Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -11.91
S298 (cal/mol*K) = -2.12
G298 (kcal/mol) = -11.28

! Template reaction: intra_halogen_migration ! Flux pairs: S(259), S(627); ! Estimated from node R5nF ! Multiplied by reaction path degeneracy 2.0 S(259)=S(627) 3.297060e+07 1.153 41.641

1440.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-34.3	-14.3	-7.4	-3.8

Arrhenius(A=(6.68373e-07,'m^3/(mol*s)'), n=3.59921, Ea=(362.343,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CC_N-2Br1sCl1sF1sHI1s->H',), comment="""Estimated from node CC_N-2Br1sCl1sF1sHI1s->H Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -44.73
S298 (cal/mol*K) = -40.30
G298 (kcal/mol) = -32.72

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(772); S(740), S(772); ! Estimated from node CC_N-2Br1sCl1sF1sHI1s->H ! Multiplied by reaction path degeneracy 3.0 CF2(43)+S(740)=S(772) 6.683730e-01 3.599 86.602 DUPLICATE

1441.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-5.8	+1.8	+3.3	+3.5

Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(222.389,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -60.44
S298 (cal/mol*K) = -42.82
G298 (kcal/mol) = -47.68

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C3HF5(368), S(772); C2HF5(81), S(772); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 C2HF5(81)+C3HF5(368)=S(772) 1.051407e+60 -13.541 53.152

1442.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-5.4	+2.0	+3.4	+3.6

H298 (kcal/mol) = -62.58
S298 (cal/mol*K) = -42.09
G298 (kcal/mol) = -50.04

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C4HF7(616), S(772); CHF3(42), S(772); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 CHF3(42)+C4HF7(616)=S(772) 1.051407e+60 -13.541 52.296

1443.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-4.5	+2.4	+3.7	+3.8

Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(210.088,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -67.86
S298 (cal/mol*K) = -44.05
G298 (kcal/mol) = -54.73

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C2HF3(370), S(772); C3HF7(232), S(772); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 C2HF3(370)+C3HF7(232)=S(772) 1.051407e+60 -13.541 50.212

1444.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-12.4	-3.3	+0.0	+1.9

Arrhenius(A=(1.33604e-10,'m^3/(mol*s)'), n=4.72997, Ea=(146.62,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s',), comment="""Estimated from node CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -44.73
S298 (cal/mol*K) = -40.30
G298 (kcal/mol) = -32.72

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(772); S(740), S(772); ! Estimated from node CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s ! Multiplied by reaction path degeneracy 2.0 CF2(43)+S(740)=S(772) 1.336036e-04 4.730 35.043 DUPLICATE

1445.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.4	+3.7	+4.7	+5.2

H298 (kcal/mol) = -66.36
S298 (cal/mol*K) = -39.01
G298 (kcal/mol) = -54.74

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C5HF9(393), S(772); HF(38), S(772); ! Estimated from node ! HY_N-3Br1sCCl1sF1sHI1s->F1s_N-4Br1sCl1sF1sI1s->Br1s_N-2Br1sCl1sF1sHI1s->H_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R HF(38)+C5HF9(393)=S(772) 2.246440e+07 1.448 8.933

1446.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-13.9	-3.9	-0.3	+1.6

Arrhenius(A=(1.4885e-05,'m^3/(mol*s)'), n=3.30609, Ea=(171.868,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s',), comment="""Estimated from node CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -71.66
S298 (cal/mol*K) = -39.06
G298 (kcal/mol) = -60.02

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CHF(40), S(772); C4HF9(188), S(772); ! Estimated from node CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s ! Multiplied by reaction path degeneracy 3.0 CHF(40)+C4HF9(188)=S(772) 1.488495e+01 3.306 41.078

1447.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.6	+5.8	+5.9	+5.9

H298 (kcal/mol) = -104.35
S298 (cal/mol*K) = -39.81
G298 (kcal/mol) = -92.49

! Template reaction: R_Recombination ! Flux pairs: S(773), S(772); F(37), S(772); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(773)=S(772) 1.000000e+12 0.000 0.961

1448.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.3	+5.7	+5.8	+5.8

H298 (kcal/mol) = -98.70
S298 (cal/mol*K) = -37.90
G298 (kcal/mol) = -87.40

! Template reaction: R_Recombination ! Flux pairs: S(774), S(772); F(37), S(772); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(774)=S(772) 1.000000e+12 0.000 1.554

1449.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+5.9	+6.0	+6.0

H298 (kcal/mol) = -111.33
S298 (cal/mol*K) = -37.76
G298 (kcal/mol) = -100.08

! Template reaction: R_Recombination ! Flux pairs: S(724), S(772); F(37), S(772); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(724)=S(772) 1.000000e+12 0.000 0.342

1450.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.6	+3.3	+4.2	+4.8

Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(5.27966,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R""")

H298 (kcal/mol) = -78.64
S298 (cal/mol*K) = -51.28
G298 (kcal/mol) = -63.36

! Template reaction: R_Recombination ! Flux pairs: C3HF6(376), S(772); C2HF4(69), S(772); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R C2HF4(69)+C3HF6(376)=S(772) 2.631310e-05 4.712 1.262

1451.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.8	+3.4	+4.3	+4.9

Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(2.83988,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R""")

H298 (kcal/mol) = -80.50
S298 (cal/mol*K) = -46.29
G298 (kcal/mol) = -66.70

! Template reaction: R_Recombination ! Flux pairs: C4HF8(252), S(772); CHF2(82), S(772); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R CHF2(82)+C4HF8(252)=S(772) 2.631310e-05 4.712 0.679

1453.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+3.6	+4.2	+4.6

H298 (kcal/mol) = -122.97
S298 (cal/mol*K) = -39.60
G298 (kcal/mol) = -111.16

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(775), S(772); F2(78), S(772); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(775)=S(772) 1.186544e+02 2.636 1.850

1454.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.5	+3.6	+4.2	+4.6

H298 (kcal/mol) = -126.63
S298 (cal/mol*K) = -38.32
G298 (kcal/mol) = -115.21

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(776), S(772); F2(78), S(772); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(776)=S(772) 1.186544e+02 2.636 1.583

1455.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-16.2	-5.7	-2.0	-0.2

H298 (kcal/mol) = -17.33
S298 (cal/mol*K) = -35.84
G298 (kcal/mol) = -6.65

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C5HF9(437), S(772); HF(38), S(772); ! Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R HF(38)+C5HF9(437)=S(772) 4.141110e+06 1.297 46.523

1456.

⇔

1,2_Insertion_CO

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-20.9	-7.6	-2.9	-0.5

Arrhenius(A=(2.54e-07,'m^3/(mol*s)'), n=3.7, Ea=(232.633,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1COCbCdCsCtHNOSSidSis->Cs_2Br1sCbCdCl1sCsCtF1sHI1sNSSidSis->H_1COCbCdCtHNOSSidSis->O',), comment="""Estimated from node Root_N-1COCbCdCsCtHNOSSidSis->Cs_2Br1sCbCdCl1sCsCtF1sHI1sNSSidSis->H_1COCbCdCtHNOSSidSis->O Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -6.36
S298 (cal/mol*K) = -32.82
G298 (kcal/mol) = 3.42

! Template reaction: 1,2_Insertion_CO ! Flux pairs: H2O(2), CH2O2(777); CO(12), CH2O2(777); ! Estimated from node Root_N-1COCbCdCsCtHNOSSidSis->Cs_2Br1sCbCdCl1sCsCtF1sHI1sNSSidSis->H_1COCbCdCtHNOSSidSis->O ! Multiplied by reaction path degeneracy 2.0 H2O(2)+CO(12)=CH2O2(777) 2.540000e-01 3.700 55.601

1457.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.4	+7.4	+7.4	+7.4

H298 (kcal/mol) = -117.37
S298 (cal/mol*K) = -7.94
G298 (kcal/mol) = -115.01

! Template reaction: Disproportionation ! Flux pairs: OH(6), H2O(2); CHO2(778), CO2(13); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_1R!H->O_N-4BrClFHO->Cl_2R!H->C_4BrFHO-u1_N-4BrFHO->F_4HO->O OH(6)+CHO2(778)=H2O(2)+CO2(13) 2.410000e+13 0.000 0.000

1458.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=1.3714e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_N-4BrHO->H_Sp-2R!H-1CN_1CN->C_N-2R!H->C_2NO->O',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_N-4BrHO->H_Sp-2R!H-1CN_1CN->C_N-2R!H->C_2NO->O""")

H298 (kcal/mol) = -130.51
S298 (cal/mol*K) = -8.13
G298 (kcal/mol) = -128.08

! Template reaction: Disproportionation ! Flux pairs: CHO2(779), CO2(13); OH(6), H2O(2); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_N-4BrHO->H_Sp-2R!H-1CN_1CN->C_N-2R!H->C_2NO->O OH(6)+CHO2(779)=H2O(2)+CO2(13) 1.000000e+13 0.000 0.000

1459.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-32.9	-13.6	-6.9	-3.4

H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(687); S(373), S(687); ! Estimated from node CC_N-2Br1sCl1sF1sHI1s->H ! Multiplied by reaction path degeneracy 3.0 CF2(43)+S(373)=S(687) 6.683730e-01 3.599 83.460 DUPLICATE

1460.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-5.8	+1.8	+3.3	+3.5

H298 (kcal/mol) = -60.44
S298 (cal/mol*K) = -41.44
G298 (kcal/mol) = -48.09

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C4F6O(780), S(687); C2HF5(81), S(687); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 C2HF5(81)+C4F6O(780)=S(687) 1.051407e+60 -13.541 53.152

1461.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-4.9	+2.2	+3.5	+3.7

Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(214.557,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -65.14
S298 (cal/mol*K) = -41.07
G298 (kcal/mol) = -52.90

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C3HF5(368), S(687); C3F6O(781), S(687); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 C3F6O(781)+C3HF5(368)=S(687) 1.051407e+60 -13.541 51.280

1462.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-4.6	+2.4	+3.7	+3.8

Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(211.057,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -67.27
S298 (cal/mol*K) = -40.77
G298 (kcal/mol) = -55.12

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C4HF7(616), S(687); CF3COF(77), S(687); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 CF3COF(77)+C4HF7(616)=S(687) 1.051407e+60 -13.541 50.444

1463.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-5.8	+1.7	+3.2	+3.5

Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(223.253,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -59.93
S298 (cal/mol*K) = -40.98
G298 (kcal/mol) = -47.71

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C3F4O(782), S(687); C3HF7(232), S(687); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 C3F4O(782)+C3HF7(232)=S(687) 1.051407e+60 -13.541 53.359

1464.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-5.4	+2.0	+3.4	+3.6

H298 (kcal/mol) = -62.58
S298 (cal/mol*K) = -40.71
G298 (kcal/mol) = -50.45

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C5F8O(783), S(687); CHF3(42), S(687); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 CHF3(42)+C5F8O(783)=S(687) 1.051407e+60 -13.541 52.296

1465.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-3.7	+2.8	+4.0	+4.0

H298 (kcal/mol) = -72.32
S298 (cal/mol*K) = -41.52
G298 (kcal/mol) = -59.95

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C2HF3(370), S(687); C4F8O(784), S(687); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 C2HF3(370)+C4F8O(784)=S(687) 1.051407e+60 -13.541 48.486

1466.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-4.3	+2.5	+3.7	+3.9

Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(208.647,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -68.75
S298 (cal/mol*K) = -38.08
G298 (kcal/mol) = -57.40

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C2F2O(785), S(687); C4HF9(188), S(687); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 C2F2O(785)+C4HF9(188)=S(687) 1.051407e+60 -13.541 49.868

1467.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-11.7	-3.1	+0.1	+1.9

H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(687); S(373), S(687); ! Estimated from node CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s CF2(43)+S(373)=S(687) 6.680180e-05 4.730 32.582 DUPLICATE

1468.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.4	+3.7	+4.7	+5.2

H298 (kcal/mol) = -66.36
S298 (cal/mol*K) = -37.63
G298 (kcal/mol) = -55.15

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(786), S(687); HF(38), S(687); ! Estimated from node ! HY_N-3Br1sCCl1sF1sHI1s->F1s_N-4Br1sCl1sF1sI1s->Br1s_N-2Br1sCl1sF1sHI1s->H_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R HF(38)+S(786)=S(687) 2.246440e+07 1.448 8.933

1469.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-13.0	-3.5	-0.0	+1.8

H298 (kcal/mol) = -77.31
S298 (cal/mol*K) = -37.81
G298 (kcal/mol) = -66.04

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CHF(40), S(687); S(787), S(687); ! Estimated from node CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s ! Multiplied by reaction path degeneracy 3.0 CHF(40)+S(787)=S(687) 1.488495e+01 3.306 39.082

1470.

⇔

Intra_Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+8.4	+8.9	+9.1

Arrhenius(A=(2.1261e+09,'s^-1'), n=0.137, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6;Y_rad;XH_Rrad] for rate rule [R6radExo;Y_rad;XH_Rrad] Euclidian distance = 1.0 family: Intra_Disproportionation""")

H298 (kcal/mol) = -85.89
S298 (cal/mol*K) = -4.69
G298 (kcal/mol) = -84.49

! Template reaction: Intra_Disproportionation ! Flux pairs: S(668), S(687); ! Estimated using template [R6;Y_rad;XH_Rrad] for rate rule [R6radExo;Y_rad;XH_Rrad] ! Euclidian distance = 1.0 ! family: Intra_Disproportionation S(668)=S(687) 2.126104e+09 0.137 5.969

1471.

⇔

Intra_Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+8.4	+8.9	+9.1

Arrhenius(A=(2.1261e+09,'s^-1'), n=0.137, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R7;Y_rad;XH_Rrad] for rate rule [R7radEndo;Y_rad;XH_Rrad] Euclidian distance = 1.0 family: Intra_Disproportionation""")

H298 (kcal/mol) = -78.54
S298 (cal/mol*K) = -9.11
G298 (kcal/mol) = -75.83

! Template reaction: Intra_Disproportionation ! Flux pairs: S(669), S(687); ! Estimated using template [R7;Y_rad;XH_Rrad] for rate rule [R7radEndo;Y_rad;XH_Rrad] ! Euclidian distance = 1.0 ! family: Intra_Disproportionation S(669)=S(687) 2.126104e+09 0.137 5.969

1472.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.6	+5.8	+5.9	+5.9

H298 (kcal/mol) = -103.70
S298 (cal/mol*K) = -37.90
G298 (kcal/mol) = -92.40

! Template reaction: R_Recombination ! Flux pairs: S(788), S(687); F(37), S(687); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(788)=S(687) 1.000000e+12 0.000 1.025

1473.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.3	+5.7	+5.8	+5.8

H298 (kcal/mol) = -98.70
S298 (cal/mol*K) = -37.90
G298 (kcal/mol) = -87.40

! Template reaction: R_Recombination ! Flux pairs: S(789), S(687); F(37), S(687); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(789)=S(687) 1.000000e+12 0.000 1.554

1474.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.6	+5.8	+5.9	+5.9

H298 (kcal/mol) = -104.35
S298 (cal/mol*K) = -38.43
G298 (kcal/mol) = -92.90

! Template reaction: R_Recombination ! Flux pairs: S(790), S(687); F(37), S(687); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(790)=S(687) 1.000000e+12 0.000 0.961

1475.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.4	+5.7	+5.8	+5.8

Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(6.18597,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")

H298 (kcal/mol) = -99.37
S298 (cal/mol*K) = -32.97
G298 (kcal/mol) = -89.55

! Template reaction: R_Recombination ! Flux pairs: S(760), S(687); F(37), S(687); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(760)=S(687) 1.000000e+12 0.000 1.478

1476.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+5.9	+6.0	+6.0

H298 (kcal/mol) = -111.33
S298 (cal/mol*K) = -36.38
G298 (kcal/mol) = -100.49

! Template reaction: R_Recombination ! Flux pairs: S(791), S(687); F(37), S(687); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(791)=S(687) 1.000000e+12 0.000 0.342

1477.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+9.0	+8.9	+8.8	+8.8

H298 (kcal/mol) = -117.08
S298 (cal/mol*K) = -34.88
G298 (kcal/mol) = -106.69

! Template reaction: R_Recombination ! Flux pairs: S(792), S(687); F(37), S(687); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_Ext-5R!H-R F(37)+S(792)=S(687) 1.528870e+16 -0.421 0.000

1478.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+3.4	+4.3	+4.9

Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(2.35537,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R""")

H298 (kcal/mol) = -80.87
S298 (cal/mol*K) = -48.78
G298 (kcal/mol) = -66.33

! Template reaction: R_Recombination ! Flux pairs: C3HF6(376), S(687); C3F5O(793), S(687); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R C3F5O(793)+C3HF6(376)=S(687) 2.631310e-05 4.712 0.563

1479.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -83.57
S298 (cal/mol*K) = -48.65
G298 (kcal/mol) = -69.07

! Template reaction: R_Recombination ! Flux pairs: C2HF4(69), S(687); C4F7O(794), S(687); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -1.1 to 0.0 kJ/mol. C2HF4(69)+C4F7O(794)=S(687) 2.631310e-05 4.712 0.000

1480.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.1	+3.0	+4.0	+4.7

Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(10.0063,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R""")

H298 (kcal/mol) = -75.10
S298 (cal/mol*K) = -42.37
G298 (kcal/mol) = -62.47

! Template reaction: R_Recombination ! Flux pairs: C4HF8(252), S(687); C2F3O(795), S(687); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R C2F3O(795)+C4HF8(252)=S(687) 2.631310e-05 4.712 2.392

1481.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -87.29
S298 (cal/mol*K) = -46.16
G298 (kcal/mol) = -73.54

! Template reaction: R_Recombination ! Flux pairs: CHF2(82), S(687); C5F9O(796), S(687); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -5.8 to 0.0 kJ/mol. CHF2(82)+C5F9O(796)=S(687) 2.631310e-05 4.712 0.000

1482.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -88.21
S298 (cal/mol*K) = -43.44
G298 (kcal/mol) = -75.27

! Template reaction: R_Recombination ! Flux pairs: S(259), S(687); CFO(51), S(687); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -6.9 to 0.0 kJ/mol. CFO(51)+S(259)=S(687) 2.631310e-05 4.712 0.000

1483.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

H298 (kcal/mol) = -100.65
S298 (cal/mol*K) = -29.85
G298 (kcal/mol) = -91.75

! Template reaction: R_Recombination ! Flux pairs: H(3), S(687); S(797), S(687); ! Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO- ! inRing_N-2BrCClFHNO->O_N-2CHN->N_2CH->C_Ext-2C-R_3R!H->F_Ext-2C-R_4R!H->C_Ext-4C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_5CF->C ! Ea raised from -1.0 to 0.0 kJ/mol. H(3)+S(797)=S(687) 1.000000e+13 0.000 0.000

1485.

⇔

1,3_sigmatropic_rearrangement

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.4	+6.0	+8.5	+9.8

Arrhenius(A=(8.88952e+10,'s^-1'), n=0.725184, Ea=(137.251,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.005830439029566195, var=4.831276094152293, Tref=1000.0, N=2, data_mean=0.0, correlation='F',), comment="""Estimated from node F""")

H298 (kcal/mol) = -102.25
S298 (cal/mol*K) = -1.70
G298 (kcal/mol) = -101.74

! Template reaction: 1,3_sigmatropic_rearrangement ! Flux pairs: S(798), S(687); ! Estimated from node F S(798)=S(687) 8.889520e+10 0.725 32.804

1486.

⇔

1,3_sigmatropic_rearrangement

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.3	+6.7	+8.8	+9.9

Arrhenius(A=(9.39365e+11,'s^-1'), n=0.324012, Ea=(119.731,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.014478493324023197, var=15.997960675483611, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_N-1R!H-inRing_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R!H-inRing_Ext-4R!H-R""")

H298 (kcal/mol) = -21.42
S298 (cal/mol*K) = 4.14
G298 (kcal/mol) = -22.66

! Template reaction: 1,3_sigmatropic_rearrangement ! Flux pairs: S(799), S(687); ! Estimated from node Root_N-1R!H-inRing_Ext-4R!H-R S(799)=S(687) 9.393650e+11 0.324 28.616

1487.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.2	+3.5	+4.1	+4.5

H298 (kcal/mol) = -119.20
S298 (cal/mol*K) = -37.23
G298 (kcal/mol) = -108.10

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(800), S(687); F2(78), S(687); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(800)=S(687) 1.186544e+02 2.636 2.154

1488.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+3.6	+4.2	+4.6

H298 (kcal/mol) = -122.97
S298 (cal/mol*K) = -38.23
G298 (kcal/mol) = -111.57

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(801), S(687); F2(78), S(687); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(801)=S(687) 1.186544e+02 2.636 1.850

1489.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+3.6	+4.2	+4.6

Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(7.88311,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -122.52
S298 (cal/mol*K) = -34.54
G298 (kcal/mol) = -112.23

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(802), S(687); F2(78), S(687); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(802)=S(687) 1.186544e+02 2.636 1.884

1490.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.5	+3.6	+4.2	+4.6

H298 (kcal/mol) = -126.63
S298 (cal/mol*K) = -36.94
G298 (kcal/mol) = -115.62

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(803), S(687); F2(78), S(687); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(803)=S(687) 1.186544e+02 2.636 1.583

1491.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.2	+4.0	+4.4	+4.8

H298 (kcal/mol) = -146.10
S298 (cal/mol*K) = -36.32
G298 (kcal/mol) = -135.27

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(804), S(687); F2(78), S(687); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(804)=S(687) 1.186544e+02 2.636 0.000

1492.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-16.2	-5.7	-2.0	-0.2

H298 (kcal/mol) = -17.33
S298 (cal/mol*K) = -34.47
G298 (kcal/mol) = -7.06

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(805), S(687); HF(38), S(687); ! Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R HF(38)+S(805)=S(687) 4.141110e+06 1.297 46.523

1495.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-17.8	-8.8	-3.5	+0.3

Arrhenius(A=(1.34094e-99,'m^3/(mol*s)'), n=30.0383, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.6620854538738407, var=85.54837375342689, Tref=1000.0, N=3, data_mean=0.0, correlation='CC',), comment="""Estimated from node CC""")

H298 (kcal/mol) = -72.44
S298 (cal/mol*K) = -44.68
G298 (kcal/mol) = -59.13

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C5F9(449); C4F7(560), C5F9(449); ! Estimated from node CC CF2(43)+C4F7(560)=C5F9(449) 1.340940e-93 30.038 0.000

1496.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.2	+4.7	+5.5	+6.0

Arrhenius(A=(1.575e+07,'m^3/(mol*s)'), n=3.11585e-09, Ea=(47.4196,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F',), comment="""Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F""")

H298 (kcal/mol) = -58.76
S298 (cal/mol*K) = -28.61
G298 (kcal/mol) = -50.23

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C5F8(806), C5F9(449); F(37), C5F9(449); ! Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F F(37)+C5F8(806)=C5F9(449) 1.575000e+13 0.000 11.334

1497.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.5	+5.3	+6.0	+6.3

Arrhenius(A=(1.575e+07,'m^3/(mol*s)'), n=3.11585e-09, Ea=(35.6791,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F',), comment="""Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F""")

H298 (kcal/mol) = -70.89
S298 (cal/mol*K) = -26.84
G298 (kcal/mol) = -62.89

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C5F8(440), C5F9(449); F(37), C5F9(449); ! Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F F(37)+C5F8(440)=C5F9(449) 1.575000e+13 0.000 8.527

1498.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.7	+7.7	+7.7	+7.7

Arrhenius(A=(5e+07,'m^3/(mol*s)'), n=2.59562e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_2R-inRing',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_2R-inRing""")

H298 (kcal/mol) = -114.83
S298 (cal/mol*K) = -38.73
G298 (kcal/mol) = -103.29

! Template reaction: R_Recombination ! Flux pairs: C5F8(807), C5F9(449); F(37), C5F9(449); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_2R-inRing F(37)+C5F8(807)=C5F9(449) 5.000000e+13 0.000 0.000

1499.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.7	+7.7	+7.7	+7.7

H298 (kcal/mol) = -113.68
S298 (cal/mol*K) = -41.74
G298 (kcal/mol) = -101.25

! Template reaction: R_Recombination ! Flux pairs: C5F8(808), C5F9(449); F(37), C5F9(449); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_2R-inRing F(37)+C5F8(808)=C5F9(449) 5.000000e+13 0.000 0.000

1500.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.2	+7.1	+7.0

H298 (kcal/mol) = -119.45
S298 (cal/mol*K) = -38.92
G298 (kcal/mol) = -107.85

! Template reaction: R_Recombination ! Flux pairs: C5F8(441), C5F9(449); F(37), C5F9(449); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing_Ext-2R-R F(37)+C5F8(441)=C5F9(449) 1.178850e+16 -0.943 0.000

1502.

⇔

Birad_R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.6	+7.6

H298 (kcal/mol) = -107.39
S298 (cal/mol*K) = -39.62
G298 (kcal/mol) = -95.59

! Template reaction: Birad_R_Recombination ! Flux pairs: CF3(45), C5F9(449); C4F6(810), C5F9(449); ! Estimated using template [Y_rad;Birad] for rate rule [C_ter_rad;Birad] ! Euclidian distance = 2.0 ! family: Birad_R_Recombination CF3(45)+C4F6(810)=C5F9(449) 2.044948e+12 0.382 -0.415

1504.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.5	+3.6	+4.2	+4.6

Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(6.79419,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -126.05
S298 (cal/mol*K) = -30.89
G298 (kcal/mol) = -116.84

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C5F7(812), C5F9(449); F2(78), C5F9(449); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C5F7(812)=C5F9(449) 1.186544e+02 2.636 1.624

1505.

⇔

intra_halogen_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-11.3	+0.2	+4.4	+6.6

Arrhenius(A=(0.00930803,'s^-1'), n=4.16824, Ea=(196.582,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R3F',), comment="""Estimated from node R3F""")

H298 (kcal/mol) = -15.47
S298 (cal/mol*K) = -3.36
G298 (kcal/mol) = -14.47

! Template reaction: intra_halogen_migration ! Flux pairs: C5F9(451), C5F9(449); ! Estimated from node R3F C5F9(451)=C5F9(449) 9.308030e-03 4.168 46.984

1506.

⇔

intra_halogen_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-3.5	+4.6	+7.3	+8.6

Arrhenius(A=(1.00763e+12,'s^-1'), n=0.18834, Ea=(153.076,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R2F_Ext-1R!H-R_4R!H->C',), comment="""Estimated from node R2F_Ext-1R!H-R_4R!H->C""")

H298 (kcal/mol) = -14.67
S298 (cal/mol*K) = -5.60
G298 (kcal/mol) = -13.00

! Template reaction: intra_halogen_migration ! Flux pairs: C5F9(450), C5F9(449); ! Estimated from node R2F_Ext-1R!H-R_4R!H->C C5F9(450)=C5F9(449) 1.007630e+12 0.188 36.586

1508.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-17.3	-8.3	-3.0	+0.8

H298 (kcal/mol) = -72.44
S298 (cal/mol*K) = -44.68
G298 (kcal/mol) = -59.13

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C5HF9(813); C4HF7(814), C5HF9(813); ! Estimated from node CC ! Multiplied by reaction path degeneracy 3.0 CF2(43)+C4HF7(814)=C5HF9(813) 4.022820e-93 30.038 0.000

1509.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-21.7	-8.2	-3.5	-1.0

Arrhenius(A=(1.33582e-06,'m^3/(mol*s)'), n=3.3552, Ea=(237.944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R',), comment="""Estimated from node CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R""")

H298 (kcal/mol) = -72.14
S298 (cal/mol*K) = -44.42
G298 (kcal/mol) = -58.90

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C5HF9(813); C4HF7(574), C5HF9(813); ! Estimated from node CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R CF2(43)+C4HF7(574)=C5HF9(813) 1.335820e+00 3.355 56.870

1510.

⇔

Birad_recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+10.5	+10.9	+11.0	+11.0

H298 (kcal/mol) = -65.11
S298 (cal/mol*K) = -16.98
G298 (kcal/mol) = -60.05

! Template reaction: Birad_recombination ! Flux pairs: C5HF9(815), C5HF9(813); ! Estimated using template [R4_SSS;C_rad_out_single;Cpri_rad_out_single] for rate rule [R4_SSS;C_rad_out_noH;Cpri_rad_out_noH] ! Euclidian distance = 1.4142135623730951 ! family: Birad_recombination C5HF9(815)=C5HF9(813) 1.620000e+12 -0.305 1.980

1511.

⇔

Birad_recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+10.5	+10.9	+11.0	+11.0

Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_SSS;C_rad_out_single;Cpri_rad_out_single] for rate rule [R4_SSS;C_rad_out_H/NonDeC;Cpri_rad_out_noH] Euclidian distance = 2.23606797749979 family: Birad_recombination""")

H298 (kcal/mol) = -68.45
S298 (cal/mol*K) = -20.33
G298 (kcal/mol) = -62.40

! Template reaction: Birad_recombination ! Flux pairs: C5HF9(816), C5HF9(813); ! Estimated using template [R4_SSS;C_rad_out_single;Cpri_rad_out_single] for rate rule [R4_SSS;C_rad_out_H/NonDeC;Cpri_rad_out_noH] ! Euclidian distance = 2.23606797749979 ! family: Birad_recombination C5HF9(816)=C5HF9(813) 1.620000e+12 -0.305 1.980

1512.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+7.3	+7.2	+7.0

H298 (kcal/mol) = -113.68
S298 (cal/mol*K) = -40.37
G298 (kcal/mol) = -101.66

! Template reaction: R_Recombination ! Flux pairs: C5HF8(817), C5HF9(813); F(37), C5HF9(813); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing F(37)+C5HF8(817)=C5HF9(813) 1.719050e+16 -0.967 0.000

1513.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+7.3	+7.2	+7.0

H298 (kcal/mol) = -114.83
S298 (cal/mol*K) = -38.73
G298 (kcal/mol) = -103.29

! Template reaction: R_Recombination ! Flux pairs: C5HF8(818), C5HF9(813); F(37), C5HF9(813); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing F(37)+C5HF8(818)=C5HF9(813) 1.719050e+16 -0.967 0.000

1514.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+6.0	+6.0	+6.0

H298 (kcal/mol) = -119.45
S298 (cal/mol*K) = -38.92
G298 (kcal/mol) = -107.85

! Template reaction: R_Recombination ! Flux pairs: C5HF8(819), C5HF9(813); F(37), C5HF9(813); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C ! Ea raised from -1.0 to 0.0 kJ/mol. F(37)+C5HF8(819)=C5HF9(813) 1.000000e+12 0.000 0.000

1515.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.2	+7.1	+7.0

H298 (kcal/mol) = -95.16
S298 (cal/mol*K) = -44.33
G298 (kcal/mol) = -81.95

! Template reaction: R_Recombination ! Flux pairs: C4HF6(820), C5HF9(813); CF3(45), C5HF9(813); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing_Ext-2R-R CF3(45)+C4HF6(820)=C5HF9(813) 1.178850e+16 -0.943 0.000

1517.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-15.9	-5.5	-1.9	-0.1

Arrhenius(A=(4.14111,'m^3/(mol*s)'), n=1.29695, Ea=(191.232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R',), comment="""Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R""")

H298 (kcal/mol) = -19.14
S298 (cal/mol*K) = -36.07
G298 (kcal/mol) = -8.40

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C5F8(806), C5HF9(813); HF(38), C5HF9(813); ! Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R HF(38)+C5F8(806)=C5HF9(813) 4.141110e+06 1.297 45.705

1518.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-11.5	-3.1	-0.3	+1.1

Arrhenius(A=(2440.53,'m^3/(mol*s)'), n=0.555273, Ea=(156.754,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.02490224669972618, var=24.454414706883135, Tref=1000.0, N=2, data_mean=0.0, correlation='HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-4COCdCddCtO2d-R',), comment="""Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-4COCdCddCtO2d-R""")

H298 (kcal/mol) = -31.27
S298 (cal/mol*K) = -34.30
G298 (kcal/mol) = -21.05

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C5F8(440), C5HF9(813); HF(38), C5HF9(813); ! Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-4COCdCddCtO2d-R HF(38)+C5F8(440)=C5HF9(813) 2.440530e+09 0.555 37.465

1519.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.2	+4.0	+4.4	+4.8

H298 (kcal/mol) = -139.15
S298 (cal/mol*K) = -38.44
G298 (kcal/mol) = -127.69

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C5HF7(821), C5HF9(813); F2(78), C5HF9(813); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C5HF7(821)=C5HF9(813) 1.186544e+02 2.636 0.000

1520.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-33.1	-13.8	-7.1	-3.6

H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(238); S(822), S(238); ! Estimated from node CC_N-2Br1sCl1sF1sHI1s->H ! Multiplied by reaction path degeneracy 2.0 CF2(43)+S(822)=S(238) 4.455820e-01 3.599 83.460 DUPLICATE

1521.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-4.7	+2.3	+3.6	+3.8

Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(212.095,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -66.64
S298 (cal/mol*K) = -39.32
G298 (kcal/mol) = -54.92

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(137), S(238); S(303), S(238); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 S(137)+S(303)=S(238) 1.051407e+60 -13.541 50.692

1522.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.4	+6.8	+6.6	+6.0

Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(125.387,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -126.62
S298 (cal/mol*K) = -14.63
G298 (kcal/mol) = -122.27

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(304), S(238); S(260), S(238); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 S(260)+S(304)=S(238) 1.051407e+60 -13.541 29.968

1523.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-7.9	+0.5	+2.2	+2.6

H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(238); S(822), S(238); ! Estimated from node Root CF2(43)+S(822)=S(238) 3.504690e+59 -13.541 56.880 DUPLICATE

1524.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-12.1	-1.6	+0.8	+1.6

H298 (kcal/mol) = -29.03
S298 (cal/mol*K) = -60.77
G298 (kcal/mol) = -10.92

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(302), S(238); FHO3S(261), S(238); ! Estimated from node Root FHO3S(261)+S(302)=S(238) 3.504690e+59 -13.541 66.575

1525.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-4.3	+2.4	+3.6	+3.7

H298 (kcal/mol) = -69.86
S298 (cal/mol*K) = -42.29
G298 (kcal/mol) = -57.26

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(135), S(238); S(306), S(238); ! Estimated from node Root ! Multiplied by reaction path degeneracy 2.0 S(306)+S(135)=S(238) 7.009380e+59 -13.541 49.434

1526.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-3.8	+2.8	+3.9	+4.0

Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(203.631,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -71.85
S298 (cal/mol*K) = -40.98
G298 (kcal/mol) = -59.64

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(307), S(238); S(134), S(238); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 S(134)+S(307)=S(238) 1.051407e+60 -13.541 48.669

1527.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-11.3	-3.5	-0.6	+0.9

H298 (kcal/mol) = -85.29
S298 (cal/mol*K) = -40.48
G298 (kcal/mol) = -73.23

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CHF(40), S(238); S(331), S(238); ! Estimated from node CO_2Br1sCl1sF1sHI1s->F1s_N-3Br1sCCl1sF1sHI1s->F1s CHF(40)+S(331)=S(238) 2.125530e-01 3.341 31.320

1528.

⇔

Intra_Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+10.7	+12.0	+12.5	+12.8

H298 (kcal/mol) = -245.07
S298 (cal/mol*K) = 18.23
G298 (kcal/mol) = -250.51

! Template reaction: Intra_Disproportionation ! Flux pairs: S(823), S(238); ! Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Intra_Disproportionation S(823)=S(238) 5.847000e+11 0.486 5.464

1529.

⇔

Intra_Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+9.0	+9.5	+9.7	+9.7

Arrhenius(A=(3.21e+09,'s^-1'), n=0.137, Ea=(8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R5;Y_rad_NDe;XH_Rrad] for rate rule [R5radExo;Y_rad_NDe;XH_Rrad] Euclidian distance = 1.0 family: Intra_Disproportionation""")

H298 (kcal/mol) = -237.56
S298 (cal/mol*K) = 12.23
G298 (kcal/mol) = -241.20

! Template reaction: Intra_Disproportionation ! Flux pairs: S(824), S(238); ! Estimated using template [R5;Y_rad_NDe;XH_Rrad] for rate rule [R5radExo;Y_rad_NDe;XH_Rrad] ! Euclidian distance = 1.0 ! family: Intra_Disproportionation S(824)=S(238) 3.210000e+09 0.137 2.000

1530.

⇔

Intra_Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+9.3	+9.8	+10.0	+10.0

Arrhenius(A=(6.42e+09,'s^-1'), n=0.137, Ea=(8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R6;Y_rad_NDe;XH_Rrad_NDe] for rate rule [R6radEndo;Y_rad_NDe;XH_Rrad_NDe] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Intra_Disproportionation""")

H298 (kcal/mol) = -127.85
S298 (cal/mol*K) = -44.69
G298 (kcal/mol) = -114.53

! Template reaction: Intra_Disproportionation ! Flux pairs: S(825), S(238); ! Estimated using template [R6;Y_rad_NDe;XH_Rrad_NDe] for rate rule [R6radEndo;Y_rad_NDe;XH_Rrad_NDe] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Intra_Disproportionation S(825)=S(238) 6.420000e+09 0.137 2.000

1531.

⇔

Intra_Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+8.4	+8.9	+9.1

H298 (kcal/mol) = -244.90
S298 (cal/mol*K) = 16.65
G298 (kcal/mol) = -249.86

! Template reaction: Intra_Disproportionation ! Flux pairs: S(826), S(238); ! Estimated using template [R6;Y_rad;XH_Rrad] for rate rule [R6radExo;Y_rad;XH_Rrad] ! Euclidian distance = 1.0 ! family: Intra_Disproportionation S(826)=S(238) 2.126104e+09 0.137 5.969

1532.

⇔

Intra_Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.6	+8.4	+9.0	+9.4

Arrhenius(A=(6.42e+09,'s^-1'), n=0.137, Ea=(34.518,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R7;Y_rad;XH_Rrad_NDe] for rate rule [R7radEndo;Y_rad;XH_Rrad_NDe] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Intra_Disproportionation""")

H298 (kcal/mol) = -135.19
S298 (cal/mol*K) = -40.27
G298 (kcal/mol) = -123.19

! Template reaction: Intra_Disproportionation ! Flux pairs: S(827), S(238); ! Estimated using template [R7;Y_rad;XH_Rrad_NDe] for rate rule [R7radEndo;Y_rad;XH_Rrad_NDe] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Intra_Disproportionation S(827)=S(238) 6.420000e+09 0.137 8.250

1533.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.2	+7.2	+7.2	+7.2

H298 (kcal/mol) = -83.60
S298 (cal/mol*K) = -46.77
G298 (kcal/mol) = -69.66

! Template reaction: R_Recombination ! Flux pairs: S(828), S(238); OH(6), S(238); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_N-2R->C OH(6)+S(828)=S(238) 1.570000e+13 0.000 0.000

1535.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+4.2	+4.8	+5.1

H298 (kcal/mol) = -60.07
S298 (cal/mol*K) = -41.32
G298 (kcal/mol) = -47.76

! Template reaction: R_Recombination ! Flux pairs: S(829), S(238); F(37), S(238); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(829)=S(238) 1.000000e+12 0.000 8.247

1536.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.8	+5.9	+5.9	+5.9

H298 (kcal/mol) = -108.70
S298 (cal/mol*K) = -37.90
G298 (kcal/mol) = -97.40

! Template reaction: R_Recombination ! Flux pairs: S(830), S(238); F(37), S(238); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(830)=S(238) 1.000000e+12 0.000 0.561

1537.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.8	+5.9	+5.9	+6.0

H298 (kcal/mol) = -110.27
S298 (cal/mol*K) = -38.27
G298 (kcal/mol) = -98.87

! Template reaction: R_Recombination ! Flux pairs: S(831), S(238); F(37), S(238); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(831)=S(238) 1.000000e+12 0.000 0.428

1538.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+9.0	+8.9	+8.8	+8.8

H298 (kcal/mol) = -109.88
S298 (cal/mol*K) = -38.26
G298 (kcal/mol) = -98.48

! Template reaction: R_Recombination ! Flux pairs: S(832), S(238); F(37), S(238); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_Ext-5R!H-R F(37)+S(832)=S(238) 1.528870e+16 -0.421 0.000

1539.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.8	+7.9	+7.9	+8.0

H298 (kcal/mol) = -79.78
S298 (cal/mol*K) = -30.08
G298 (kcal/mol) = -70.82

! Template reaction: R_Recombination ! Flux pairs: S(833), S(238); H(3), S(238); ! Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl ! Multiplied by reaction path degeneracy 3.0 H(3)+S(833)=S(238) 6.217290e+12 0.360 0.000

1540.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.9	+7.9	+7.9	+7.9

H298 (kcal/mol) = -103.01
S298 (cal/mol*K) = -39.68
G298 (kcal/mol) = -91.18

! Template reaction: R_Recombination ! Flux pairs: OH(6), S(238); S(834), S(238); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_2R->C_Ext-2C-R OH(6)+S(834)=S(238) 7.700000e+13 0.000 0.000

1541.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.4	+7.5	+7.5

H298 (kcal/mol) = -106.04
S298 (cal/mol*K) = -27.93
G298 (kcal/mol) = -97.71

! Template reaction: R_Recombination ! Flux pairs: H(3), S(238); S(835), S(238); ! Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl_3BrCFINOPSSi->C H(3)+S(835)=S(238) 2.210370e+12 0.350 0.000

1542.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -87.50
S298 (cal/mol*K) = -24.83
G298 (kcal/mol) = -80.10

! Template reaction: R_Recombination ! Flux pairs: S(323), S(238); S(162), S(238); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -6.0 to 0.0 kJ/mol. S(162)+S(323)=S(238) 2.631310e-05 4.712 0.000

1543.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -89.28
S298 (cal/mol*K) = -47.34
G298 (kcal/mol) = -75.18

! Template reaction: R_Recombination ! Flux pairs: S(325), S(238); S(150), S(238); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -8.2 to 0.0 kJ/mol. S(150)+S(325)=S(238) 2.631310e-05 4.712 0.000

1544.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -92.49
S298 (cal/mol*K) = -45.69
G298 (kcal/mol) = -78.88

! Template reaction: R_Recombination ! Flux pairs: CH2FO(326), S(238); S(148), S(238); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -12.1 to 0.0 kJ/mol. CH2FO(326)+S(148)=S(238) 2.631310e-05 4.712 0.000

1545.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

H298 (kcal/mol) = -98.70
S298 (cal/mol*K) = -32.35
G298 (kcal/mol) = -89.05

! Template reaction: R_Recombination ! Flux pairs: S(836), S(238); H(3), S(238); ! Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO- ! inRing_N-2BrCClFHNO->O_N-2CHN->N_2CH->C_Ext-2C-R_3R!H->F_Ext-2C-R_4R!H->C_Ext-4C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_5CF->C ! Ea raised from -0.2 to 0.0 kJ/mol. H(3)+S(836)=S(238) 1.000000e+13 0.000 0.000

1546.

⇔

1,2_XY_interchange

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-17.9	-2.3	+2.9	+5.5

H298 (kcal/mol) = -7.08
S298 (cal/mol*K) = -0.80
G298 (kcal/mol) = -6.84

! Template reaction: 1,2_XY_interchange ! Flux pairs: S(238), S(538); ! Exact match found for rate rule [OF] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,2_XY_interchange S(238)=S(538) 2.000000e+13 0.000 71.463

1547.

⇔

1,3_Insertion_ROR

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-20.2	-7.2	-2.7	-0.3

H298 (kcal/mol) = -107.98
S298 (cal/mol*K) = -39.85
G298 (kcal/mol) = -96.10

! Template reaction: 1,3_Insertion_ROR ! Flux pairs: S(837), S(238); OF(330), S(238); ! Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/monosub;H_OH] ! Euclidian distance = 1.0 ! family: 1,3_Insertion_ROR OF(330)+S(837)=S(238) 2.860451e+02 2.818 55.400

1548.

⇔

1,3_Insertion_ROR

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-34.4	-16.0	-9.6	-6.2

H298 (kcal/mol) = -28.52
S298 (cal/mol*K) = -39.45
G298 (kcal/mol) = -16.76

! Template reaction: 1,3_Insertion_ROR ! Flux pairs: CHFCF2(55), S(238); S(838), S(238); ! Estimated using template [Cd_Cd;R_OH] for rate rule [Cd/disub_Cd/monosub;R_OH] ! Euclidian distance = 1.0 ! family: 1,3_Insertion_ROR CHFCF2(55)+S(838)=S(238) 1.790000e-05 3.970 78.700

1549.

⇔

1,3_sigmatropic_rearrangement

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-8.8	+2.3	+6.0	+7.9

H298 (kcal/mol) = -53.70
S298 (cal/mol*K) = 13.62
G298 (kcal/mol) = -57.76

! Template reaction: 1,3_sigmatropic_rearrangement ! Flux pairs: S(839), S(238); ! Estimated from node F S(839)=S(238) 8.889520e+10 0.725 49.724

1550.

⇔

1,3_sigmatropic_rearrangement

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.3	+6.4	+8.9	+10.0

H298 (kcal/mol) = -38.05
S298 (cal/mol*K) = 15.84
G298 (kcal/mol) = -42.77

! Template reaction: 1,3_sigmatropic_rearrangement ! Flux pairs: S(840), S(238); ! Estimated from node Root S(840)=S(238) 4.627090e+20 -1.976 37.958

1551.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-11.3	-3.1	-0.2	+1.3

H298 (kcal/mol) = -11.82
S298 (cal/mol*K) = -35.13
G298 (kcal/mol) = -1.35

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(841), S(238); HF(38), S(238); ! Estimated from node HF_N-3COCdCddCtO2d->Ct_N-3CdO2d->Cd_N-4COCdCddCtO2d->Cdd HF(38)+S(841)=S(238) 1.091560e+05 1.865 35.280

1552.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.5	+2.1	+3.2	+3.8

Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(35.5409,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -74.42
S298 (cal/mol*K) = -67.39
G298 (kcal/mol) = -54.34

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(842), S(238); F2(78), S(238); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(842)=S(238) 1.186544e+02 2.636 8.494

1553.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.5	+3.6	+4.2	+4.6

Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(6.70143,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -126.36
S298 (cal/mol*K) = -37.75
G298 (kcal/mol) = -115.12

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(843), S(238); F2(78), S(238); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(843)=S(238) 1.186544e+02 2.636 1.602

1554.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+3.6	+4.2	+4.6

H298 (kcal/mol) = -124.99
S298 (cal/mol*K) = -34.62
G298 (kcal/mol) = -114.67

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(844), S(238); F2(78), S(238); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(844)=S(238) 1.186544e+02 2.636 1.700

1555.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-16.6	-5.8	-2.2	-0.3

H298 (kcal/mol) = -15.66
S298 (cal/mol*K) = -33.21
G298 (kcal/mol) = -5.76

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(845), S(238); HF(38), S(238); ! Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R HF(38)+S(845)=S(238) 4.141110e+06 1.297 47.286

1556.

⇔

XY_elimination_hydroxyl

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-11.2	+1.2	+5.4	+7.6

Arrhenius(A=(1.77205e+10,'s^-1'), n=1.0283, Ea=(232.123,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.7239647048627136, var=0.5241804487032486, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s_Ext-2C-R_N-7R!H->O_Sp-7BrCClFINPSSi-2C',), comment="""Estimated from node Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s_Ext-2C-R_N-7R!H->O_Sp-7BrCClFINPSSi-2C Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = 25.76
S298 (cal/mol*K) = 72.90
G298 (kcal/mol) = 4.04

! Template reaction: XY_elimination_hydroxyl ! Flux pairs: S(238), HF(38); S(238), S(516); S(238), CHFO(47); ! Estimated from node Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s_Ext-2C-R_N-7R!H->O_Sp-7BrCClFINPSSi-2C ! Multiplied by reaction path degeneracy 2.0 S(238)=HF(38)+CHFO(47)+S(516) 1.772046e+10 1.028 55.479

1557.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.9	+7.2	+7.3

H298 (kcal/mol) = -257.63
S298 (cal/mol*K) = 18.29
G298 (kcal/mol) = -263.08

! Template reaction: Disproportionation ! Flux pairs: OH(6), H2O(2); S(846), S(238); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N OH(6)+S(846)=H2O(2)+S(238) 1.088930e+09 1.298 0.000

1558.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.8	+7.3	+7.5	+7.7

H298 (kcal/mol) = -147.92
S298 (cal/mol*K) = -38.63
G298 (kcal/mol) = -136.40

! Template reaction: Disproportionation ! Flux pairs: S(847), S(238); OH(6), H2O(2); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_1R!H->O_N-4BrClFHO->Cl ! Multiplied by reaction path degeneracy 2.0 OH(6)+S(847)=H2O(2)+S(238) 7.349640e+08 1.465 0.000

1559.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-33.5	-14.1	-7.4	-3.9

Arrhenius(A=(2.22791e-07,'m^3/(mol*s)'), n=3.59921, Ea=(349.596,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CC_N-2Br1sCl1sF1sHI1s->H',), comment="""Estimated from node CC_N-2Br1sCl1sF1sHI1s->H""")

H298 (kcal/mol) = -51.13
S298 (cal/mol*K) = -37.79
G298 (kcal/mol) = -39.87

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(324); S(323), S(324); ! Estimated from node CC_N-2Br1sCl1sF1sHI1s->H CF2(43)+S(323)=S(324) 2.227910e-01 3.599 83.555 DUPLICATE

1560.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-4.0	+2.6	+3.8	+3.9

Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(205.94,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -70.41
S298 (cal/mol*K) = -41.33
G298 (kcal/mol) = -58.10

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(307), S(324); C2F5(153), S(324); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 C2F5(153)+S(307)=S(324) 1.051407e+60 -13.541 49.221

1561.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-12.4	-4.0	-1.0	+0.7

Arrhenius(A=(2.12553e-07,'m^3/(mol*s)'), n=3.34134, Ea=(141.033,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CO_2Br1sCl1sF1sHI1s->F1s_N-3Br1sCCl1sF1sHI1s->F1s',), comment="""Estimated from node CO_2Br1sCl1sF1sHI1s->F1s_N-3Br1sCCl1sF1sHI1s->F1s""")

H298 (kcal/mol) = -78.14
S298 (cal/mol*K) = -40.53
G298 (kcal/mol) = -66.06

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CHF(40), S(324); S(353), S(324); ! Estimated from node CO_2Br1sCl1sF1sHI1s->F1s_N-3Br1sCCl1sF1sHI1s->F1s CHF(40)+S(353)=S(324) 2.125530e-01 3.341 33.708

1562.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+4.7	+5.5	+5.9

Arrhenius(A=(1.575e+07,'m^3/(mol*s)'), n=3.11585e-09, Ea=(48.4459,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F',), comment="""Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F""")

H298 (kcal/mol) = -57.79
S298 (cal/mol*K) = -28.43
G298 (kcal/mol) = -49.32

! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(848), S(324); F(37), S(324); ! Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F F(37)+S(848)=S(324) 1.575000e+13 0.000 11.579

1563.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.5	+4.6	+5.1	+5.5

Arrhenius(A=(0.00504,'m^3/(mol*s)'), n=2.41, Ea=(7.09441,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_N-Sp-5R!H=4R!H_Sp-2R!H=1R!H_Ext-4R!H-R_2R!H->C',), comment="""Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_N-Sp-5R!H=4R!H_Sp-2R!H=1R!H_Ext-4R!H-R_2R!H->C Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -38.99
S298 (cal/mol*K) = -36.82
G298 (kcal/mol) = -28.02

! Template reaction: R_Addition_MultipleBond ! Flux pairs: CF2CF2(61), S(324); S(325), S(324); ! Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_N-Sp-5R!H=4R!H_Sp-2R!H=1R!H_Ext-4R!H-R_2R!H->C ! Multiplied by reaction path degeneracy 2.0 CF2CF2(61)+S(325)=S(324) 5.040000e+03 2.410 1.696

1564.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -110.27
S298 (cal/mol*K) = -38.27
G298 (kcal/mol) = -98.87

! Template reaction: R_Recombination ! Flux pairs: S(849), S(324); F(37), S(324); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -31.9 to 0.0 kJ/mol. F(37)+S(849)=S(324) 2.631310e-05 4.712 0.000

1565.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -108.94
S298 (cal/mol*K) = -39.27
G298 (kcal/mol) = -97.24

! Template reaction: R_Recombination ! Flux pairs: S(850), S(324); F(37), S(324); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -30.5 to 0.0 kJ/mol. F(37)+S(850)=S(324) 2.631310e-05 4.712 0.000

1566.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -109.88
S298 (cal/mol*K) = -38.26
G298 (kcal/mol) = -98.48

! Template reaction: R_Recombination ! Flux pairs: S(851), S(324); F(37), S(324); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -31.5 to 0.0 kJ/mol. F(37)+S(851)=S(324) 2.631310e-05 4.712 0.000

1567.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.9	+7.9	+7.9	+7.9

H298 (kcal/mol) = -100.59
S298 (cal/mol*K) = -39.55
G298 (kcal/mol) = -88.81

! Template reaction: R_Recombination ! Flux pairs: OH(6), S(324); C4HF7(737), S(324); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_2R->C_Ext-2C-R OH(6)+C4HF7(737)=S(324) 7.700000e+13 0.000 0.000

1568.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.4	+7.5	+7.5

H298 (kcal/mol) = -106.04
S298 (cal/mol*K) = -27.93
G298 (kcal/mol) = -97.71

! Template reaction: R_Recombination ! Flux pairs: H(3), S(324); S(723), S(324); ! Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl_3BrCFINOPSSi->C H(3)+S(723)=S(324) 2.210370e+12 0.350 0.000

1569.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+3.9	+4.7	+5.3

H298 (kcal/mol) = -86.12
S298 (cal/mol*K) = -47.28
G298 (kcal/mol) = -72.03

! Template reaction: R_Recombination ! Flux pairs: S(325), S(324); C2F4(164), S(324); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 2.0 ! Ea raised from -4.3 to 0.0 kJ/mol. C2F4(164)+S(325)=S(324) 5.262620e-05 4.712 0.000

1570.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+3.9	+4.7	+5.3

H298 (kcal/mol) = -87.01
S298 (cal/mol*K) = -45.54
G298 (kcal/mol) = -73.43

! Template reaction: R_Recombination ! Flux pairs: CH2FO(326), S(324); C3F6(163), S(324); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 2.0 ! Ea raised from -5.4 to 0.0 kJ/mol. CH2FO(326)+C3F6(163)=S(324) 5.262620e-05 4.712 0.000

1571.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

H298 (kcal/mol) = -98.70
S298 (cal/mol*K) = -32.35
G298 (kcal/mol) = -89.05

! Template reaction: R_Recombination ! Flux pairs: S(384), S(324); H(3), S(324); ! Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO- ! inRing_N-2BrCClFHNO->O_N-2CHN->N_2CH->C_Ext-2C-R_3R!H->F_Ext-2C-R_4R!H->C_Ext-4C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_5CF->C ! Ea raised from -0.2 to 0.0 kJ/mol. H(3)+S(384)=S(324) 1.000000e+13 0.000 0.000

1572.

⇔

1,2_XY_interchange

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-17.9	-2.3	+2.9	+5.5

H298 (kcal/mol) = -7.08
S298 (cal/mol*K) = -0.80
G298 (kcal/mol) = -6.84

! Template reaction: 1,2_XY_interchange ! Flux pairs: S(324), S(551); ! Exact match found for rate rule [OF] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,2_XY_interchange S(324)=S(551) 2.000000e+13 0.000 71.463

1573.

⇔

1,3_Insertion_ROR

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-20.2	-7.2	-2.7	-0.3

H298 (kcal/mol) = -107.05
S298 (cal/mol*K) = -40.26
G298 (kcal/mol) = -95.05

! Template reaction: 1,3_Insertion_ROR ! Flux pairs: C4HF6(739), S(324); OF(330), S(324); ! Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/monosub;H_OH] ! Euclidian distance = 1.0 ! family: 1,3_Insertion_ROR OF(330)+C4HF6(739)=S(324) 2.860451e+02 2.818 55.400

1574.

⇔

1,3_Insertion_ROR

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-34.4	-16.0	-9.6	-6.2

H298 (kcal/mol) = -25.07
S298 (cal/mol*K) = -40.07
G298 (kcal/mol) = -13.13

! Template reaction: 1,3_Insertion_ROR ! Flux pairs: CHFCF2(55), S(324); S(852), S(324); ! Estimated using template [Cd_Cd;R_OH] for rate rule [Cd/disub_Cd/monosub;R_OH] ! Euclidian distance = 1.0 ! family: 1,3_Insertion_ROR CHFCF2(55)+S(852)=S(324) 1.790000e-05 3.970 78.700

1575.

⇔

Birad_R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

H298 (kcal/mol) = -103.54
S298 (cal/mol*K) = -29.40
G298 (kcal/mol) = -94.78

! Template reaction: Birad_R_Recombination ! Flux pairs: F(37), S(324); S(853), S(324); ! Estimated using template [H/Val7_rad;Birad] for rate rule [Val7_rad;Birad] ! Euclidian distance = 1.0 ! family: Birad_R_Recombination F(37)+S(853)=S(324) 1.000000e+13 0.000 0.000

1576.

⇔

Birad_R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.6	+7.6

H298 (kcal/mol) = -107.88
S298 (cal/mol*K) = -37.79
G298 (kcal/mol) = -96.62

! Template reaction: Birad_R_Recombination ! Flux pairs: S(323), S(324); CF2(168), S(324); ! Estimated using template [Y_rad;Birad] for rate rule [C_ter_rad;Birad] ! Euclidian distance = 2.0 ! family: Birad_R_Recombination CF2(168)+S(323)=S(324) 2.044948e+12 0.382 -0.415

1577.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-11.3	-3.1	-0.2	+1.3

H298 (kcal/mol) = -11.82
S298 (cal/mol*K) = -35.13
G298 (kcal/mol) = -1.35

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(854), S(324); HF(38), S(324); ! Estimated from node HF_N-3COCdCddCtO2d->Ct_N-3CdO2d->Cd_N-4COCdCddCtO2d->Cdd HF(38)+S(854)=S(324) 1.091560e+05 1.865 35.280

1578.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+3.6	+4.2	+4.6

Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(7.77389,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -122.86
S298 (cal/mol*K) = -35.04
G298 (kcal/mol) = -112.42

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(855), S(324); F2(78), S(324); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(855)=S(324) 1.186544e+02 2.636 1.858

1579.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.5	+3.6	+4.2	+4.6

Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(7.03635,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -125.23
S298 (cal/mol*K) = -34.73
G298 (kcal/mol) = -114.89

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(856), S(324); F2(78), S(324); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(856)=S(324) 1.186544e+02 2.636 1.682

1580.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-16.5	-5.8	-2.1	-0.3

Arrhenius(A=(4.14111,'m^3/(mol*s)'), n=1.29695, Ea=(197.373,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R',), comment="""Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R""")

H298 (kcal/mol) = -15.90
S298 (cal/mol*K) = -33.32
G298 (kcal/mol) = -5.97

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(857), S(324); HF(38), S(324); ! Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R HF(38)+S(857)=S(324) 4.141110e+06 1.297 47.173

1581.

⇔

XY_elimination_hydroxyl

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-10.6	+1.5	+5.6	+7.7

Arrhenius(A=(1.77205e+10,'s^-1'), n=1.0283, Ea=(226.587,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.7239647048627136, var=0.5241804487032486, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s_Ext-2C-R_N-7R!H->O_Sp-7BrCClFINPSSi-2C',), comment="""Estimated from node Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s_Ext-2C-R_N-7R!H->O_Sp-7BrCClFINPSSi-2C Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = 23.49
S298 (cal/mol*K) = 72.59
G298 (kcal/mol) = 1.86

! Template reaction: XY_elimination_hydroxyl ! Flux pairs: S(324), HF(38); S(324), C3F5(228); S(324), CHFO(47); ! Estimated from node Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s_Ext-2C-R_N-7R!H->O_Sp-7BrCClFINPSSi-2C ! Multiplied by reaction path degeneracy 2.0 S(324)=HF(38)+CHFO(47)+C3F5(228) 1.772046e+10 1.028 54.156

1582.

⇔

halocarbene_recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.1	+7.2	+7.3

H298 (kcal/mol) = -101.82
S298 (cal/mol*K) = -31.60
G298 (kcal/mol) = -92.41

! Template reaction: halocarbene_recombination ! Flux pairs: F(37), S(324); S(302), S(324); ! Estimated from node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F F(37)+S(302)=S(324) 5.185060e+11 0.472 0.000

1583.

⇔

halocarbene_recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.3	+6.6	+6.9	+7.0

H298 (kcal/mol) = -51.13
S298 (cal/mol*K) = -37.79
G298 (kcal/mol) = -39.87

! Template reaction: halocarbene_recombination ! Flux pairs: S(323), S(324); CF2(43), S(324); ! Estimated from node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl CF2(43)+S(323)=S(324) 7.867230e+08 1.250 0.000 DUPLICATE

1585.

⇔

intra_H_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.7	+5.9	+7.3	+8.0

Arrhenius(A=(1.25e+10,'s^-1'), n=0, Ea=(79.9144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [R5H_CCC;O_rad_out;Cs_H_out_noH] Euclidian distance = 0 family: intra_H_migration""")

H298 (kcal/mol) = -5.39
S298 (cal/mol*K) = 1.92
G298 (kcal/mol) = -5.96

! Template reaction: intra_H_migration ! Flux pairs: S(709), S(324); ! Estimated using an average for rate rule [R5H_CCC;O_rad_out;Cs_H_out_noH] ! Euclidian distance = 0 ! family: intra_H_migration S(709)=S(324) 1.250000e+10 0.000 19.100

1586.

⇔

intra_halogen_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-11.4	+0.3	+4.5	+6.8

Arrhenius(A=(0.0186161,'s^-1'), n=4.16824, Ea=(200.721,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R3F',), comment="""Estimated from node R3F Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -13.33
S298 (cal/mol*K) = 0.35
G298 (kcal/mol) = -13.44

! Template reaction: intra_halogen_migration ! Flux pairs: S(324), S(858); ! Estimated from node R3F ! Multiplied by reaction path degeneracy 2.0 S(324)=S(858) 1.861606e-02 4.168 47.973

1587.

⇔

intra_halogen_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-3.9	+4.5	+7.3	+8.8

Arrhenius(A=(2.01526e+12,'s^-1'), n=0.18834, Ea=(159.542,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R2F_Ext-1R!H-R_4R!H->C',), comment="""Estimated from node R2F_Ext-1R!H-R_4R!H->C Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -11.28
S298 (cal/mol*K) = -0.29
G298 (kcal/mol) = -11.20

! Template reaction: intra_halogen_migration ! Flux pairs: S(324), S(859); ! Estimated from node R2F_Ext-1R!H-R_4R!H->C ! Multiplied by reaction path degeneracy 2.0 S(324)=S(859) 2.015260e+12 0.188 38.131

1588.

⇔

intra_halogen_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-13.0	-0.4	+4.1	+6.6

Arrhenius(A=(0.00363316,'s^-1'), n=4.43046, Ea=(215.308,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R4F_Ext-3R!H-R',), comment="""Estimated from node R4F_Ext-3R!H-R""")

H298 (kcal/mol) = -13.36
S298 (cal/mol*K) = -0.24
G298 (kcal/mol) = -13.29

! Template reaction: intra_halogen_migration ! Flux pairs: S(324), S(860); ! Estimated from node R4F_Ext-3R!H-R S(324)=S(860) 3.633160e-03 4.430 51.460

1590.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-33.4	-14.1	-7.4	-3.9

Arrhenius(A=(2.22791e-07,'m^3/(mol*s)'), n=3.59921, Ea=(349.169,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CC_N-2Br1sCl1sF1sHI1s->H',), comment="""Estimated from node CC_N-2Br1sCl1sF1sHI1s->H""")

H298 (kcal/mol) = -51.35
S298 (cal/mol*K) = -38.79
G298 (kcal/mol) = -39.79

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(367); S(862), S(367); ! Estimated from node CC_N-2Br1sCl1sF1sHI1s->H CF2(43)+S(862)=S(367) 2.227910e-01 3.599 83.454 DUPLICATE

1591.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-3.2	+3.0	+4.1	+4.1

Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(198.319,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -75.18
S298 (cal/mol*K) = -39.87
G298 (kcal/mol) = -63.30

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C2HF3(370), S(367); S(369), S(367); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 C2HF3(370)+S(369)=S(367) 1.051407e+60 -13.541 47.399

1592.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-11.6	-3.1	+0.1	+1.9

Arrhenius(A=(6.68018e-11,'m^3/(mol*s)'), n=4.72997, Ea=(136.3,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s',), comment="""Estimated from node CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s""")

H298 (kcal/mol) = -51.35
S298 (cal/mol*K) = -38.79
G298 (kcal/mol) = -39.79

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(367); S(862), S(367); ! Estimated from node CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s CF2(43)+S(862)=S(367) 6.680180e-05 4.730 32.576 DUPLICATE

1593.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-13.0	-3.4	-0.0	+1.8

Arrhenius(A=(1.4885e-05,'m^3/(mol*s)'), n=3.30609, Ea=(163.45,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s',), comment="""Estimated from node CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -77.35
S298 (cal/mol*K) = -35.46
G298 (kcal/mol) = -66.79

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CHF(40), S(367); S(371), S(367); ! Estimated from node CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s ! Multiplied by reaction path degeneracy 3.0 CHF(40)+S(371)=S(367) 1.488495e+01 3.306 39.065

1595.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.6	+4.4	+5.3	+5.8

H298 (kcal/mol) = -53.07
S298 (cal/mol*K) = -24.67
G298 (kcal/mol) = -45.72

! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(864), S(367); F(37), S(367); ! Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F F(37)+S(864)=S(367) 1.575000e+13 0.000 12.834

1596.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.1	+4.2	+4.8	+5.2

Arrhenius(A=(0.00252,'m^3/(mol*s)'), n=2.41, Ea=(7.59073,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_N-Sp-5R!H=4R!H_Sp-2R!H=1R!H_Ext-4R!H-R_2R!H->C',), comment="""Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_N-Sp-5R!H=4R!H_Sp-2R!H=1R!H_Ext-4R!H-R_2R!H->C""")

H298 (kcal/mol) = -38.15
S298 (cal/mol*K) = -39.64
G298 (kcal/mol) = -26.34

! Template reaction: R_Addition_MultipleBond ! Flux pairs: S(375), S(367); C2HF4(69), S(367); ! Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_N-Sp-5R!H=4R!H_Sp-2R!H=1R!H_Ext-4R!H-R_2R!H->C C2HF4(69)+S(375)=S(367) 2.520000e+03 2.410 1.814

1597.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -109.35
S298 (cal/mol*K) = -38.43
G298 (kcal/mol) = -97.90

! Template reaction: R_Recombination ! Flux pairs: S(865), S(367); F(37), S(367); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -30.9 to 0.0 kJ/mol. F(37)+S(865)=S(367) 2.631310e-05 4.712 0.000

1598.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -109.43
S298 (cal/mol*K) = -37.95
G298 (kcal/mol) = -98.12

! Template reaction: R_Recombination ! Flux pairs: S(866), S(367); F(37), S(367); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -31.0 to 0.0 kJ/mol. F(37)+S(866)=S(367) 2.631310e-05 4.712 0.000

1599.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -111.33
S298 (cal/mol*K) = -36.38
G298 (kcal/mol) = -100.49

! Template reaction: R_Recombination ! Flux pairs: S(867), S(367); F(37), S(367); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -32.9 to 0.0 kJ/mol. F(37)+S(867)=S(367) 2.631310e-05 4.712 0.000

1600.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.4	+7.5	+7.5

H298 (kcal/mol) = -106.04
S298 (cal/mol*K) = -27.93
G298 (kcal/mol) = -97.71

! Template reaction: R_Recombination ! Flux pairs: H(3), S(367); S(868), S(367); ! Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl_3BrCFINOPSSi->C H(3)+S(868)=S(367) 2.210370e+12 0.350 0.000

1601.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -87.83
S298 (cal/mol*K) = -46.03
G298 (kcal/mol) = -74.11

! Template reaction: R_Recombination ! Flux pairs: S(383), S(367); C2HF4(69), S(367); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -6.5 to 0.0 kJ/mol. C2HF4(69)+S(383)=S(367) 2.631310e-05 4.712 0.000

1602.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -87.73
S298 (cal/mol*K) = -45.68
G298 (kcal/mol) = -74.12

! Template reaction: R_Recombination ! Flux pairs: S(382), S(367); CHF2(82), S(367); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -6.3 to 0.0 kJ/mol. CHF2(82)+S(382)=S(367) 2.631310e-05 4.712 0.000

1603.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

H298 (kcal/mol) = -100.65
S298 (cal/mol*K) = -29.85
G298 (kcal/mol) = -91.75

! Template reaction: R_Recombination ! Flux pairs: S(384), S(367); H(3), S(367); ! Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO- ! inRing_N-2BrCClFHNO->O_N-2CHN->N_2CH->C_Ext-2C-R_3R!H->F_Ext-2C-R_4R!H->C_Ext-4C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_5CF->C ! Ea raised from -1.0 to 0.0 kJ/mol. H(3)+S(384)=S(367) 1.000000e+13 0.000 0.000

1604.

⇔

1,2_shiftC

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-4.6	+4.0	+7.0	+8.5

Arrhenius(A=(1.33e+08,'s^-1'), n=1.36, Ea=(157.318,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [cCs(-R!HR!H)CJ;CsJ;C] Euclidian distance = 0 family: 1,2_shiftC""")

H298 (kcal/mol) = -4.36
S298 (cal/mol*K) = -2.89
G298 (kcal/mol) = -3.50

! Template reaction: 1,2_shiftC ! Flux pairs: S(367), S(869); ! Estimated using an average for rate rule [cCs(-R!HR!H)CJ;CsJ;C] ! Euclidian distance = 0 ! family: 1,2_shiftC S(367)=S(869) 1.330000e+08 1.360 37.600

1605.

⇔

Birad_R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

H298 (kcal/mol) = -131.49
S298 (cal/mol*K) = -28.56
G298 (kcal/mol) = -122.98

! Template reaction: Birad_R_Recombination ! Flux pairs: F(37), S(367); S(870), S(367); ! Estimated using template [H/Val7_rad;Birad] for rate rule [Val7_rad;Birad] ! Euclidian distance = 1.0 ! family: Birad_R_Recombination F(37)+S(870)=S(367) 1.000000e+13 0.000 0.000

1606.

⇔

Birad_R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.4	+7.6	+7.7	+7.8

H298 (kcal/mol) = -94.75
S298 (cal/mol*K) = -30.07
G298 (kcal/mol) = -85.79

! Template reaction: Birad_R_Recombination ! Flux pairs: OH(6), S(367); C4HF7(738), S(367); ! Estimated using template [O_rad;Birad] for rate rule [O_pri_rad;Birad] ! Euclidian distance = 1.0 ! family: Birad_R_Recombination OH(6)+C4HF7(738)=S(367) 4.377214e+10 0.920 -0.707

1607.

⇔

Birad_R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.6	+7.6

H298 (kcal/mol) = -105.02
S298 (cal/mol*K) = -39.87
G298 (kcal/mol) = -93.14

! Template reaction: Birad_R_Recombination ! Flux pairs: C3HF6(376), S(367); CHFO(388), S(367); ! Estimated using template [Y_rad;Birad] for rate rule [C_ter_rad;Birad] ! Euclidian distance = 2.0 ! family: Birad_R_Recombination CHFO(388)+C3HF6(376)=S(367) 2.044948e+12 0.382 -0.415

1608.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.2	+3.5	+4.1	+4.5

Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(9.23507,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -118.56
S298 (cal/mol*K) = -31.46
G298 (kcal/mol) = -109.19

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(871), S(367); F2(78), S(367); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(871)=S(367) 1.186544e+02 2.636 2.207

1609.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.6	+3.7	+4.3	+4.6

Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(5.26447,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -131.68
S298 (cal/mol*K) = -35.30
G298 (kcal/mol) = -121.16

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(872), S(367); F2(78), S(367); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(872)=S(367) 1.186544e+02 2.636 1.258

1610.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-15.2	-5.2	-1.7	+0.1

Arrhenius(A=(4.14111,'m^3/(mol*s)'), n=1.29695, Ea=(185.225,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R',), comment="""Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R""")

H298 (kcal/mol) = -22.37
S298 (cal/mol*K) = -32.82
G298 (kcal/mol) = -12.59

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(873), S(367); HF(38), S(367); ! Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R HF(38)+S(873)=S(367) 4.141110e+06 1.297 44.270

1611.

⇔

halocarbene_recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.6	+6.8	+7.0	+7.1

H298 (kcal/mol) = -95.46
S298 (cal/mol*K) = -32.40
G298 (kcal/mol) = -85.80

! Template reaction: halocarbene_recombination ! Flux pairs: OH(6), S(367); C4HF7(616), S(367); ! Estimated from node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_N-3BrCClFINOPSSi->F_N-3CClO->C OH(6)+C4HF7(616)=S(367) 3.701890e+10 0.754 0.000

1612.

⇔

halocarbene_recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.3	+6.6	+6.9	+7.0

H298 (kcal/mol) = -61.89
S298 (cal/mol*K) = -16.45
G298 (kcal/mol) = -56.99

! Template reaction: halocarbene_recombination ! Flux pairs: C3HF6(376), S(367); CHFO(394), S(367); ! Estimated from node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl CHFO(394)+C3HF6(376)=S(367) 7.867230e+08 1.250 0.000

1613.

⇔

intra_H_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.4	+6.3	+8.7	+9.9

Arrhenius(A=(3.66008e+10,'s^-1'), n=0.776642, Ea=(125.46,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R2H_S;Y_rad_out;Cs_H_out_noH] + [R2H_S;O_rad_out;Cs_H_out] for rate rule [R2H_S;O_rad_out;Cs_H_out_noH] Euclidian distance = 1.0 family: intra_H_migration""")

H298 (kcal/mol) = -7.34
S298 (cal/mol*K) = 4.42
G298 (kcal/mol) = -8.66

! Template reaction: intra_H_migration ! Flux pairs: S(709), S(367); ! Estimated using average of templates [R2H_S;Y_rad_out;Cs_H_out_noH] + [R2H_S;O_rad_out;Cs_H_out] for rate rule [R2H_S;O_rad_out;Cs_H_out_noH] ! Euclidian distance = 1.0 ! family: intra_H_migration S(709)=S(367) 3.660079e+10 0.777 29.986

1614.

⇔

intra_halogen_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-12.3	-0.2	+4.2	+6.6

Arrhenius(A=(0.0186161,'s^-1'), n=4.16824, Ea=(209.347,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R3F',), comment="""Estimated from node R3F Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -8.95
S298 (cal/mol*K) = 0.10
G298 (kcal/mol) = -8.98

! Template reaction: intra_halogen_migration ! Flux pairs: S(367), S(874); ! Estimated from node R3F ! Multiplied by reaction path degeneracy 2.0 S(367)=S(874) 1.861606e-02 4.168 50.035

1615.

⇔

intra_halogen_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-4.2	+4.4	+7.2	+8.7

H298 (kcal/mol) = -9.61
S298 (cal/mol*K) = -0.43
G298 (kcal/mol) = -9.48

! Template reaction: intra_halogen_migration ! Flux pairs: S(367), S(875); ! Estimated from node R2F_Ext-1R!H-R_4R!H->C ! Multiplied by reaction path degeneracy 2.0 S(367)=S(875) 2.015260e+12 0.188 38.910

1616.

⇔

intra_halogen_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-15.1	-1.3	+3.6	+6.3

Arrhenius(A=(0.00726632,'s^-1'), n=4.43046, Ea=(238.249,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R4F_Ext-3R!H-R',), comment="""Estimated from node R4F_Ext-3R!H-R Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -1.97
S298 (cal/mol*K) = -1.96
G298 (kcal/mol) = -1.39

! Template reaction: intra_halogen_migration ! Flux pairs: S(367), S(876); ! Estimated from node R4F_Ext-3R!H-R ! Multiplied by reaction path degeneracy 2.0 S(367)=S(876) 7.266320e-03 4.430 56.943

1618.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-33.3	-14.0	-7.3	-3.9

Arrhenius(A=(2.22791e-07,'m^3/(mol*s)'), n=3.59921, Ea=(348.157,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CC_N-2Br1sCl1sF1sHI1s->H',), comment="""Estimated from node CC_N-2Br1sCl1sF1sHI1s->H""")

H298 (kcal/mol) = -51.86
S298 (cal/mol*K) = -38.89
G298 (kcal/mol) = -40.27

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(863); S(877), S(863); ! Estimated from node CC_N-2Br1sCl1sF1sHI1s->H CF2(43)+S(877)=S(863) 2.227910e-01 3.599 83.211 DUPLICATE

1619.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-5.2	+2.0	+3.4	+3.6

Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(217.303,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -63.48
S298 (cal/mol*K) = -40.43
G298 (kcal/mol) = -51.43

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C3F4O(782), S(863); CHF3(42), S(863); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 CHF3(42)+C3F4O(782)=S(863) 1.051407e+60 -13.541 51.937

1620.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-3.1	+3.1	+4.2	+4.2

Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(196.851,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -76.11
S298 (cal/mol*K) = -42.18
G298 (kcal/mol) = -63.54

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C2HF3(370), S(863); CF3COF(77), S(863); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 CF3COF(77)+C2HF3(370)=S(863) 1.051407e+60 -13.541 47.049

1621.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-3.9	+2.7	+3.9	+4.0

Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(204.434,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -71.35
S298 (cal/mol*K) = -39.56
G298 (kcal/mol) = -59.56

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C2F2O(785), S(863); C2HF5(81), S(863); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 C2F2O(785)+C2HF5(81)=S(863) 1.051407e+60 -13.541 48.861

1622.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-11.6	-3.1	+0.1	+1.9

Arrhenius(A=(6.68018e-11,'m^3/(mol*s)'), n=4.72997, Ea=(135.523,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s',), comment="""Estimated from node CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s""")

H298 (kcal/mol) = -51.86
S298 (cal/mol*K) = -38.89
G298 (kcal/mol) = -40.27

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(863); S(877), S(863); ! Estimated from node CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s CF2(43)+S(877)=S(863) 6.680180e-05 4.730 32.391 DUPLICATE

1623.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.4	+3.7	+4.7	+5.2

H298 (kcal/mol) = -66.36
S298 (cal/mol*K) = -37.63
G298 (kcal/mol) = -55.15

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C4F6O(780), S(863); HF(38), S(863); ! Estimated from node ! HY_N-3Br1sCCl1sF1sHI1s->F1s_N-4Br1sCl1sF1sI1s->Br1s_N-2Br1sCl1sF1sHI1s->H_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R HF(38)+C4F6O(780)=S(863) 2.246440e+07 1.448 8.933

1624.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-12.7	-3.3	+0.1	+1.9

Arrhenius(A=(1.4885e-05,'m^3/(mol*s)'), n=3.30609, Ea=(161.126,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s',), comment="""Estimated from node CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -78.96
S298 (cal/mol*K) = -38.78
G298 (kcal/mol) = -67.40

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CHF(40), S(863); C3F6O(781), S(863); ! Estimated from node CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s ! Multiplied by reaction path degeneracy 3.0 CHF(40)+C3F6O(781)=S(863) 1.488495e+01 3.306 38.510

1625.

⇔

Intra_Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+8.3	+8.8	+9.1

Arrhenius(A=(5.14222e+08,'s^-1'), n=0.311, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4;Y_rad;XH_Rrad] for rate rule [R4radExo;Y_rad;XH_Rrad] Euclidian distance = 1.0 family: Intra_Disproportionation""")

H298 (kcal/mol) = -85.89
S298 (cal/mol*K) = -4.69
G298 (kcal/mol) = -84.49

! Template reaction: Intra_Disproportionation ! Flux pairs: S(723), S(863); ! Estimated using template [R4;Y_rad;XH_Rrad] for rate rule [R4radExo;Y_rad;XH_Rrad] ! Euclidian distance = 1.0 ! family: Intra_Disproportionation S(723)=S(863) 5.142224e+08 0.311 5.969

1626.

⇔

Intra_Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.1	+8.4	+8.9	+9.1

Arrhenius(A=(2.1261e+09,'s^-1'), n=0.137, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5;Y_rad;XH_Rrad] for rate rule [R5radEndo;Y_rad;XH_Rrad] Euclidian distance = 1.0 family: Intra_Disproportionation""")

H298 (kcal/mol) = -78.54
S298 (cal/mol*K) = -9.11
G298 (kcal/mol) = -75.83

! Template reaction: Intra_Disproportionation ! Flux pairs: S(384), S(863); ! Estimated using template [R5;Y_rad;XH_Rrad] for rate rule [R5radEndo;Y_rad;XH_Rrad] ! Euclidian distance = 1.0 ! family: Intra_Disproportionation S(384)=S(863) 2.126104e+09 0.137 5.969

1627.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.8	+5.9	+5.9	+5.9

H298 (kcal/mol) = -108.70
S298 (cal/mol*K) = -37.90
G298 (kcal/mol) = -97.40

! Template reaction: R_Recombination ! Flux pairs: S(878), S(863); F(37), S(863); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(878)=S(863) 1.000000e+12 0.000 0.561

1628.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.4	+5.7	+5.8	+5.8

H298 (kcal/mol) = -99.37
S298 (cal/mol*K) = -32.97
G298 (kcal/mol) = -89.55

! Template reaction: R_Recombination ! Flux pairs: S(879), S(863); F(37), S(863); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(879)=S(863) 1.000000e+12 0.000 1.478

1629.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+5.9	+6.0	+6.0

H298 (kcal/mol) = -111.33
S298 (cal/mol*K) = -36.38
G298 (kcal/mol) = -100.49

! Template reaction: R_Recombination ! Flux pairs: S(880), S(863); F(37), S(863); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(880)=S(863) 1.000000e+12 0.000 0.342

1630.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+9.0	+8.9	+8.8	+8.8

H298 (kcal/mol) = -117.08
S298 (cal/mol*K) = -34.88
G298 (kcal/mol) = -106.69

! Template reaction: R_Recombination ! Flux pairs: S(881), S(863); F(37), S(863); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_Ext-5R!H-R F(37)+S(881)=S(863) 1.528870e+16 -0.421 0.000

1631.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.9	+3.4	+4.3	+4.9

Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(2.7548,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R""")

H298 (kcal/mol) = -80.56
S298 (cal/mol*K) = -45.26
G298 (kcal/mol) = -67.08

! Template reaction: R_Recombination ! Flux pairs: C2HF4(69), S(863); C2F3O(795), S(863); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R C2F3O(795)+C2HF4(69)=S(863) 2.631310e-05 4.712 0.658

1632.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -88.19
S298 (cal/mol*K) = -46.68
G298 (kcal/mol) = -74.28

! Template reaction: R_Recombination ! Flux pairs: CHF2(82), S(863); C3F5O(793), S(863); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -6.9 to 0.0 kJ/mol. CHF2(82)+C3F5O(793)=S(863) 2.631310e-05 4.712 0.000

1633.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -83.28
S298 (cal/mol*K) = -44.70
G298 (kcal/mol) = -69.96

! Template reaction: R_Recombination ! Flux pairs: C3HF6(376), S(863); CFO(51), S(863); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -0.7 to 0.0 kJ/mol. CFO(51)+C3HF6(376)=S(863) 2.631310e-05 4.712 0.000

1634.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

H298 (kcal/mol) = -100.65
S298 (cal/mol*K) = -29.85
G298 (kcal/mol) = -91.75

! Template reaction: R_Recombination ! Flux pairs: H(3), S(863); C4F7O(794), S(863); ! Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO- ! inRing_N-2BrCClFHNO->O_N-2CHN->N_2CH->C_Ext-2C-R_3R!H->F_Ext-2C-R_4R!H->C_Ext-4C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_5CF->C ! Ea raised from -1.0 to 0.0 kJ/mol. H(3)+C4F7O(794)=S(863) 1.000000e+13 0.000 0.000

1636.

⇔

1,3_sigmatropic_rearrangement

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.4	+6.0	+8.5	+9.8

H298 (kcal/mol) = -102.25
S298 (cal/mol*K) = -1.70
G298 (kcal/mol) = -101.74

! Template reaction: 1,3_sigmatropic_rearrangement ! Flux pairs: S(882), S(863); ! Estimated from node F S(882)=S(863) 8.889520e+10 0.725 32.804

1637.

⇔

1,3_sigmatropic_rearrangement

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.3	+6.7	+8.8	+9.9

H298 (kcal/mol) = -21.42
S298 (cal/mol*K) = 4.14
G298 (kcal/mol) = -22.66

! Template reaction: 1,3_sigmatropic_rearrangement ! Flux pairs: S(883), S(863); ! Estimated from node Root_N-1R!H-inRing_Ext-4R!H-R S(883)=S(863) 9.393650e+11 0.324 28.616

1638.

⇔

Retroene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-24.6	-6.3	-0.2	+2.9

Arrhenius(A=(2.10319e+11,'s^-1'), n=0.204824, Ea=(348.919,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.061353959294217005, var=3.4900972510040535, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R',), comment="""Estimated from node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R""")

H298 (kcal/mol) = 67.60
S298 (cal/mol*K) = 36.81
G298 (kcal/mol) = 56.63

! Template reaction: Retroene ! Flux pairs: S(863), S(375); S(863), CF2CF2(61); ! Estimated from node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R S(863)=CF2CF2(61)+S(375) 2.103190e+11 0.205 83.394

1639.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.5	+3.6	+4.2	+4.6

Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(6.46117,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -127.20
S298 (cal/mol*K) = -35.26
G298 (kcal/mol) = -116.69

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(884), S(863); F2(78), S(863); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(884)=S(863) 1.186544e+02 2.636 1.544

1640.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.5	+3.7	+4.2	+4.6

Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(6.36503,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -127.54
S298 (cal/mol*K) = -36.66
G298 (kcal/mol) = -116.61

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(885), S(863); F2(78), S(863); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(885)=S(863) 1.186544e+02 2.636 1.521

1641.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.2	+4.0	+4.4	+4.8

H298 (kcal/mol) = -146.10
S298 (cal/mol*K) = -36.32
G298 (kcal/mol) = -135.27

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(886), S(863); F2(78), S(863); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(886)=S(863) 1.186544e+02 2.636 0.000

1642.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-16.0	-5.6	-2.0	-0.1

Arrhenius(A=(4.14111,'m^3/(mol*s)'), n=1.29695, Ea=(192.943,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R',), comment="""Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R""")

H298 (kcal/mol) = -18.23
S298 (cal/mol*K) = -34.19
G298 (kcal/mol) = -8.05

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C4F6O(887), S(863); HF(38), S(863); ! Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R HF(38)+C4F6O(887)=S(863) 4.141110e+06 1.297 46.115

1644.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

H298 (kcal/mol) = -104.00
S298 (cal/mol*K) = -1.13
G298 (kcal/mol) = -103.66

! Template reaction: Disproportionation ! Flux pairs: S(709), S(863); OH(6), H2O(2); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_N-4BrHO->H_Sp-2R!H-1CN_1CN->C_N-2R!H->C_2NO->O OH(6)+S(709)=H2O(2)+S(863) 1.000000e+13 0.000 0.000

1645.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-17.5	-8.5	-3.2	+0.6

Arrhenius(A=(2.68188e-99,'m^3/(mol*s)'), n=30.0383, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.6620854538738407, var=85.54837375342689, Tref=1000.0, N=3, data_mean=0.0, correlation='CC',), comment="""Estimated from node CC Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -76.15
S298 (cal/mol*K) = -44.62
G298 (kcal/mol) = -62.86

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C6F11(512); C5F9(449), C6F11(512); ! Estimated from node CC ! Multiplied by reaction path degeneracy 2.0 CF2(43)+C5F9(449)=C6F11(512) 2.681880e-93 30.038 0.000

1646.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+4.7	+5.5	+5.9

Arrhenius(A=(1.575e+07,'m^3/(mol*s)'), n=3.11585e-09, Ea=(48.5423,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F',), comment="""Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F""")

H298 (kcal/mol) = -57.70
S298 (cal/mol*K) = -28.35
G298 (kcal/mol) = -49.26

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C6F10(888), C6F11(512); F(37), C6F11(512); ! Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F F(37)+C6F10(888)=C6F11(512) 1.575000e+13 0.000 11.602

1647.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.1	+5.2	+5.8	+6.2

Arrhenius(A=(1.575e+07,'m^3/(mol*s)'), n=3.11585e-09, Ea=(38.8122,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F',), comment="""Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F""")

H298 (kcal/mol) = -67.42
S298 (cal/mol*K) = -25.47
G298 (kcal/mol) = -59.83

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C6F10(503), C6F11(512); F(37), C6F11(512); ! Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F F(37)+C6F10(503)=C6F11(512) 1.575000e+13 0.000 9.276

1648.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.7	+7.7	+7.7	+7.7

H298 (kcal/mol) = -113.76
S298 (cal/mol*K) = -41.90
G298 (kcal/mol) = -101.27

! Template reaction: R_Recombination ! Flux pairs: C6F10(889), C6F11(512); F(37), C6F11(512); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_2R-inRing F(37)+C6F10(889)=C6F11(512) 5.000000e+13 0.000 0.000

1649.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.7	+7.7	+7.7	+7.7

H298 (kcal/mol) = -113.68
S298 (cal/mol*K) = -41.74
G298 (kcal/mol) = -101.25

! Template reaction: R_Recombination ! Flux pairs: C6F10(890), C6F11(512); F(37), C6F11(512); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_2R-inRing F(37)+C6F10(890)=C6F11(512) 5.000000e+13 0.000 0.000

1650.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.2	+7.1	+7.0

H298 (kcal/mol) = -119.45
S298 (cal/mol*K) = -38.92
G298 (kcal/mol) = -107.85

! Template reaction: R_Recombination ! Flux pairs: C6F10(504), C6F11(512); F(37), C6F11(512); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing_Ext-2R-R F(37)+C6F10(504)=C6F11(512) 1.178850e+16 -0.943 0.000

1651.

⇔

1,2_shiftC

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-4.3	+4.3	+7.3	+8.8

H298 (kcal/mol) = -24.25
S298 (cal/mol*K) = -0.42
G298 (kcal/mol) = -24.13

! Template reaction: 1,2_shiftC ! Flux pairs: C6F11(891), C6F11(512); ! Estimated using an average for rate rule [cCs(-R!HR!H)CJ;CsJ;C] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,2_shiftC C6F11(891)=C6F11(512) 2.660000e+08 1.360 37.600

1652.

⇔

Birad_R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.6	+7.6

H298 (kcal/mol) = -107.39
S298 (cal/mol*K) = -39.62
G298 (kcal/mol) = -95.59

! Template reaction: Birad_R_Recombination ! Flux pairs: CF3(45), C6F11(512); C5F8(892), C6F11(512); ! Estimated using template [Y_rad;Birad] for rate rule [C_ter_rad;Birad] ! Euclidian distance = 2.0 ! family: Birad_R_Recombination CF3(45)+C5F8(892)=C6F11(512) 2.044948e+12 0.382 -0.415

1653.

⇔

Intra_R_Add_Endocyclic

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.1	+7.4	+8.6	+9.2

Arrhenius(A=(2.23e+07,'s^-1'), n=1, Ea=(56.484,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R5_CsCs_RR_D;doublebond_intra_secNd;radadd_intra_cs] Euclidian distance = 0 family: Intra_R_Add_Endocyclic""")

H298 (kcal/mol) = -34.53
S298 (cal/mol*K) = -11.70
G298 (kcal/mol) = -31.05

! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: C6F11(893), C6F11(512); ! Estimated using an average for rate rule [R5_CsCs_RR_D;doublebond_intra_secNd;radadd_intra_cs] ! Euclidian distance = 0 ! family: Intra_R_Add_Endocyclic C6F11(893)=C6F11(512) 2.230000e+07 1.000 13.500

1654.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.2	+4.0	+4.4	+4.8

H298 (kcal/mol) = -138.07
S298 (cal/mol*K) = -36.60
G298 (kcal/mol) = -127.16

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C6F9(894), C6F11(512); F2(78), C6F11(512); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C6F9(894)=C6F11(512) 1.186544e+02 2.636 0.000

1655.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+3.6	+4.2	+4.6

Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(7.68254,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -123.15
S298 (cal/mol*K) = -37.06
G298 (kcal/mol) = -112.10

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C6F9(895), C6F11(512); F2(78), C6F11(512); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C6F9(895)=C6F11(512) 1.186544e+02 2.636 1.836

1656.

⇔

intra_halogen_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-11.5	+0.1	+4.3	+6.5

Arrhenius(A=(0.00930803,'s^-1'), n=4.16824, Ea=(198.656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R3F',), comment="""Estimated from node R3F""")

H298 (kcal/mol) = -14.40
S298 (cal/mol*K) = -5.16
G298 (kcal/mol) = -12.86

! Template reaction: intra_halogen_migration ! Flux pairs: C6F11(514), C6F11(512); ! Estimated from node R3F C6F11(514)=C6F11(512) 9.308030e-03 4.168 47.480

1657.

⇔

intra_halogen_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-3.5	+4.6	+7.3	+8.6

H298 (kcal/mol) = -14.67
S298 (cal/mol*K) = -5.60
G298 (kcal/mol) = -13.00

! Template reaction: intra_halogen_migration ! Flux pairs: C6F11(513), C6F11(512); ! Estimated from node R2F_Ext-1R!H-R_4R!H->C C6F11(513)=C6F11(512) 1.007630e+12 0.188 36.586

1659.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-17.2	-8.2	-2.9	+0.9

H298 (kcal/mol) = -76.15
S298 (cal/mol*K) = -44.62
G298 (kcal/mol) = -62.86

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(896); C5HF9(813), S(896); ! Estimated from node CC ! Multiplied by reaction path degeneracy 4.0 CF2(43)+C5HF9(813)=S(896) 5.363760e-93 30.038 0.000

1660.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-21.7	-8.2	-3.5	-1.0

H298 (kcal/mol) = -72.14
S298 (cal/mol*K) = -44.42
G298 (kcal/mol) = -58.90

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(896); C5HF9(592), S(896); ! Estimated from node CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R CF2(43)+C5HF9(592)=S(896) 1.335820e+00 3.355 56.870

1661.

⇔

Birad_recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+10.0	+10.5	+10.6	+10.7

H298 (kcal/mol) = -85.99
S298 (cal/mol*K) = -19.83
G298 (kcal/mol) = -80.08

! Template reaction: Birad_recombination ! Flux pairs: S(897), S(896); ! Estimated using template [R5_SSSS;C_rad_out_single;Cpri_rad_out_single] for rate rule [R5_SSSS;C_rad_out_noH;Cpri_rad_out_noH] ! Euclidian distance = 1.4142135623730951 ! family: Birad_recombination S(897)=S(896) 7.760000e+09 0.311 1.700

1662.

⇔

Birad_recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+10.0	+10.5	+10.6	+10.7

H298 (kcal/mol) = -89.93
S298 (cal/mol*K) = -21.53
G298 (kcal/mol) = -83.51

! Template reaction: Birad_recombination ! Flux pairs: S(898), S(896); ! Estimated using template [R5_SSSS;C_rad_out_single;Cpri_rad_out_single] for rate rule [R5_SSSS;C_rad_out_noH;Cpri_rad_out_noH] ! Euclidian distance = 1.4142135623730951 ! family: Birad_recombination S(898)=S(896) 7.760000e+09 0.311 1.700

1663.

⇔

Birad_recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+10.0	+10.5	+10.6	+10.7

Arrhenius(A=(7.76e+09,'s^-1'), n=0.311, Ea=(7.1128,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5_SSSS;C_rad_out_single;Cpri_rad_out_single] for rate rule [R5_SSSS;C_rad_out_H/NonDeC;Cpri_rad_out_noH] Euclidian distance = 2.23606797749979 family: Birad_recombination""")

H298 (kcal/mol) = -93.27
S298 (cal/mol*K) = -24.88
G298 (kcal/mol) = -85.86

! Template reaction: Birad_recombination ! Flux pairs: S(899), S(896); ! Estimated using template [R5_SSSS;C_rad_out_single;Cpri_rad_out_single] for rate rule [R5_SSSS;C_rad_out_H/NonDeC;Cpri_rad_out_noH] ! Euclidian distance = 2.23606797749979 ! family: Birad_recombination S(899)=S(896) 7.760000e+09 0.311 1.700

1664.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+7.3	+7.2	+7.0

H298 (kcal/mol) = -113.68
S298 (cal/mol*K) = -40.37
G298 (kcal/mol) = -101.66

! Template reaction: R_Recombination ! Flux pairs: S(900), S(896); F(37), S(896); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing F(37)+S(900)=S(896) 1.719050e+16 -0.967 0.000

1665.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.6	+7.3	+7.2	+7.0

H298 (kcal/mol) = -113.76
S298 (cal/mol*K) = -40.53
G298 (kcal/mol) = -101.68

! Template reaction: R_Recombination ! Flux pairs: S(901), S(896); F(37), S(896); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing F(37)+S(901)=S(896) 1.719050e+16 -0.967 0.000

1666.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+6.0	+6.0	+6.0

H298 (kcal/mol) = -119.45
S298 (cal/mol*K) = -38.92
G298 (kcal/mol) = -107.85

! Template reaction: R_Recombination ! Flux pairs: S(902), S(896); F(37), S(896); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C ! Ea raised from -1.0 to 0.0 kJ/mol. F(37)+S(902)=S(896) 1.000000e+12 0.000 0.000

1667.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.2	+7.1	+7.0

H298 (kcal/mol) = -91.04
S298 (cal/mol*K) = -47.93
G298 (kcal/mol) = -76.76

! Template reaction: R_Recombination ! Flux pairs: C5HF8(903), S(896); CF3(45), S(896); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing_Ext-2R-R CF3(45)+C5HF8(903)=S(896) 1.178850e+16 -0.943 0.000

1669.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-16.1	-5.6	-2.0	-0.1

Arrhenius(A=(4.14111,'m^3/(mol*s)'), n=1.29695, Ea=(193.211,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R',), comment="""Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R""")

H298 (kcal/mol) = -18.09
S298 (cal/mol*K) = -35.81
G298 (kcal/mol) = -7.42

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C6F10(888), S(896); HF(38), S(896); ! Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R HF(38)+C6F10(888)=S(896) 4.141110e+06 1.297 46.178

1670.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-12.1	-3.5	-0.5	+1.0

Arrhenius(A=(2440.53,'m^3/(mol*s)'), n=0.555273, Ea=(162.803,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.02490224669972618, var=24.454414706883135, Tref=1000.0, N=2, data_mean=0.0, correlation='HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-4COCdCddCtO2d-R',), comment="""Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-4COCdCddCtO2d-R""")

H298 (kcal/mol) = -27.81
S298 (cal/mol*K) = -32.93
G298 (kcal/mol) = -17.99

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C6F10(503), S(896); HF(38), S(896); ! Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-4COCdCddCtO2d-R HF(38)+C6F10(503)=S(896) 2.440530e+09 0.555 38.911

1671.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.2	+4.0	+4.4	+4.8

H298 (kcal/mol) = -138.10
S298 (cal/mol*K) = -38.18
G298 (kcal/mol) = -126.72

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C6HF9(904), S(896); F2(78), S(896); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C6HF9(904)=S(896) 1.186544e+02 2.636 0.000

1672.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.2	+4.0	+4.4	+4.8

H298 (kcal/mol) = -138.07
S298 (cal/mol*K) = -36.60
G298 (kcal/mol) = -127.16

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C6HF9(905), S(896); F2(78), S(896); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C6HF9(905)=S(896) 1.186544e+02 2.636 0.000

1673.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-33.2	-14.0	-7.3	-3.8

Arrhenius(A=(2.22791e-07,'m^3/(mol*s)'), n=3.59921, Ea=(347.579,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CC_N-2Br1sCl1sF1sHI1s->H',), comment="""Estimated from node CC_N-2Br1sCl1sF1sHI1s->H""")

H298 (kcal/mol) = -52.15
S298 (cal/mol*K) = -40.67
G298 (kcal/mol) = -40.03

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(273); S(303), S(273); ! Estimated from node CC_N-2Br1sCl1sF1sHI1s->H CF2(43)+S(303)=S(273) 2.227910e-01 3.599 83.073 DUPLICATE

1674.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-4.1	+2.7	+3.9	+4.0

Arrhenius(A=(1.40188e+54,'m^3/(mol*s)'), n=-13.541, Ea=(208.142,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 4.0""")

H298 (kcal/mol) = -69.06
S298 (cal/mol*K) = -40.76
G298 (kcal/mol) = -56.91

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(307), S(273); CF4(44), S(273); ! Estimated from node Root ! Multiplied by reaction path degeneracy 4.0 CF4(44)+S(307)=S(273) 1.401876e+60 -13.541 49.747

1675.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-3.1	+3.0	+4.0	+4.0

Arrhenius(A=(7.00938e+53,'m^3/(mol*s)'), n=-13.541, Ea=(195.72,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -76.82
S298 (cal/mol*K) = -43.07
G298 (kcal/mol) = -63.99

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C2F4(142), S(273); S(306), S(273); ! Estimated from node Root ! Multiplied by reaction path degeneracy 2.0 S(306)+C2F4(142)=S(273) 7.009380e+59 -13.541 46.778

1676.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-12.2	-3.9	-0.9	+0.7

Arrhenius(A=(2.12553e-07,'m^3/(mol*s)'), n=3.34134, Ea=(139.503,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CO_2Br1sCl1sF1sHI1s->F1s_N-3Br1sCCl1sF1sHI1s->F1s',), comment="""Estimated from node CO_2Br1sCl1sF1sHI1s->F1s_N-3Br1sCCl1sF1sHI1s->F1s""")

H298 (kcal/mol) = -79.21
S298 (cal/mol*K) = -42.27
G298 (kcal/mol) = -66.62

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CHF(40), S(273); S(906), S(273); ! Estimated from node CO_2Br1sCl1sF1sHI1s->F1s_N-3Br1sCCl1sF1sHI1s->F1s CHF(40)+S(906)=S(273) 2.125530e-01 3.341 33.342

1677.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-24.8	-9.5	-4.2	-1.4

Arrhenius(A=(4.00746e-06,'m^3/(mol*s)'), n=3.3552, Ea=(272.05,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R',), comment="""Estimated from node CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -52.15
S298 (cal/mol*K) = -40.67
G298 (kcal/mol) = -40.03

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(273); S(303), S(273); ! Estimated from node CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R ! Multiplied by reaction path degeneracy 3.0 CF2(43)+S(303)=S(273) 4.007460e+00 3.355 65.022 DUPLICATE

1678.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+6.0	+6.0	+6.0

Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(0.0203257,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")

H298 (kcal/mol) = -115.85
S298 (cal/mol*K) = -38.11
G298 (kcal/mol) = -104.49

! Template reaction: R_Recombination ! Flux pairs: S(907), S(273); F(37), S(273); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(907)=S(273) 1.000000e+12 0.000 0.005

1679.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+9.0	+8.9	+8.8	+8.8

H298 (kcal/mol) = -109.10
S298 (cal/mol*K) = -36.04
G298 (kcal/mol) = -98.36

! Template reaction: R_Recombination ! Flux pairs: S(908), S(273); F(37), S(273); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_Ext-5R!H-R F(37)+S(908)=S(273) 1.528870e+16 -0.421 0.000

1680.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+6.0	+6.0	+6.0

H298 (kcal/mol) = -121.61
S298 (cal/mol*K) = -37.31
G298 (kcal/mol) = -110.49

! Template reaction: R_Recombination ! Flux pairs: S(323), S(273); F(37), S(273); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(323)=S(273) 1.000000e+12 0.000 0.000

1681.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.9	+7.9	+7.9	+7.9

H298 (kcal/mol) = -100.15
S298 (cal/mol*K) = -40.93
G298 (kcal/mol) = -87.95

! Template reaction: R_Recombination ! Flux pairs: OH(6), S(273); C3HF6(584), S(273); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_2R->C_Ext-2C-R OH(6)+C3HF6(584)=S(273) 7.700000e+13 0.000 0.000

1682.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.4	+7.5	+7.5

H298 (kcal/mol) = -105.30
S298 (cal/mol*K) = -28.45
G298 (kcal/mol) = -96.82

! Template reaction: R_Recombination ! Flux pairs: H(3), S(273); S(712), S(273); ! Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl_3BrCFINOPSSi->C H(3)+S(712)=S(273) 2.210370e+12 0.350 0.000

1683.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -89.27
S298 (cal/mol*K) = -47.72
G298 (kcal/mol) = -75.04

! Template reaction: R_Recombination ! Flux pairs: CH2FO(326), S(273); C2F5(153), S(273); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -8.2 to 0.0 kJ/mol. CH2FO(326)+C2F5(153)=S(273) 2.631310e-05 4.712 0.000

1684.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -92.25
S298 (cal/mol*K) = -47.60
G298 (kcal/mol) = -78.07

! Template reaction: R_Recombination ! Flux pairs: S(325), S(273); CF3(45), S(273); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -11.8 to 0.0 kJ/mol. CF3(45)+S(325)=S(273) 2.631310e-05 4.712 0.000

1685.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=0, Ea=(0.401657,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_N-2BrCClFHNO->O_N-2CHN->N_2CH->C_Ext-2C-R_3R!H->F_Ext-2C-R_4R!H->C_Ext-4C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_5CF->C',), comment="""Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_N-2BrCClFHNO->O_N-2CHN->N_2CH->C_Ext-2C-R_3R!H->F_Ext-2C-R_4R!H->C_Ext-4C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_5CF->C""")

H298 (kcal/mol) = -97.32
S298 (cal/mol*K) = -31.10
G298 (kcal/mol) = -88.05

! Template reaction: R_Recombination ! Flux pairs: S(371), S(273); H(3), S(273); ! Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO- ! inRing_N-2BrCClFHNO->O_N-2CHN->N_2CH->C_Ext-2C-R_3R!H->F_Ext-2C-R_4R!H->C_Ext-4C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_5CF->C H(3)+S(371)=S(273) 1.000000e+13 0.000 0.096

1686.

⇔

1,2_XY_interchange

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-17.9	-2.3	+2.9	+5.5

H298 (kcal/mol) = -1.57
S298 (cal/mol*K) = 0.51
G298 (kcal/mol) = -1.72

! Template reaction: 1,2_XY_interchange ! Flux pairs: S(273), S(609); ! Exact match found for rate rule [OF] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,2_XY_interchange S(273)=S(609) 2.000000e+13 0.000 71.463

1687.

⇔

1,3_Insertion_ROR

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-20.2	-7.2	-2.7	-0.3

H298 (kcal/mol) = -108.86
S298 (cal/mol*K) = -41.56
G298 (kcal/mol) = -96.47

! Template reaction: 1,3_Insertion_ROR ! Flux pairs: C3HF5(585), S(273); OF(330), S(273); ! Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/monosub;H_OH] ! Euclidian distance = 1.0 ! family: 1,3_Insertion_ROR OF(330)+C3HF5(585)=S(273) 2.860451e+02 2.818 55.400

1688.

⇔

1,3_Insertion_ROR

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-34.4	-16.0	-9.6	-6.2

H298 (kcal/mol) = -24.62
S298 (cal/mol*K) = -41.44
G298 (kcal/mol) = -12.27

! Template reaction: 1,3_Insertion_ROR ! Flux pairs: CHFCF2(55), S(273); CHF3O(909), S(273); ! Estimated using template [Cd_Cd;R_OH] for rate rule [Cd/disub_Cd/monosub;R_OH] ! Euclidian distance = 1.0 ! family: 1,3_Insertion_ROR CHF3O(909)+CHFCF2(55)=S(273) 1.790000e-05 3.970 78.700

1690.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.6	+3.7	+4.2	+4.6

Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(6.03972,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -128.71
S298 (cal/mol*K) = -36.51
G298 (kcal/mol) = -117.83

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(911), S(273); F2(78), S(273); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(911)=S(273) 1.186544e+02 2.636 1.444

1691.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.2	+4.0	+4.4	+4.8

H298 (kcal/mol) = -146.14
S298 (cal/mol*K) = -39.86
G298 (kcal/mol) = -134.27

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(912), S(273); F2(78), S(273); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(912)=S(273) 1.186544e+02 2.636 0.000

1692.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-15.5	-5.3	-1.8	-0.0

Arrhenius(A=(4.14111,'m^3/(mol*s)'), n=1.29695, Ea=(187.953,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R',), comment="""Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R""")

H298 (kcal/mol) = -20.90
S298 (cal/mol*K) = -35.04
G298 (kcal/mol) = -10.46

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(913), S(273); HF(38), S(273); ! Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R HF(38)+S(913)=S(273) 4.141110e+06 1.297 44.922

1695.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-3.3	+3.1	+4.2	+4.2

Arrhenius(A=(1.40188e+54,'m^3/(mol*s)'), n=-13.541, Ea=(199.754,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 4.0""")

H298 (kcal/mol) = -74.27
S298 (cal/mol*K) = -38.39
G298 (kcal/mol) = -62.83

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C2HFO(914), S(910); CF4(44), S(910); ! Estimated from node Root ! Multiplied by reaction path degeneracy 4.0 CF4(44)+C2HFO(914)=S(910) 1.401876e+60 -13.541 47.742

1696.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-24.5	-9.4	-4.1	-1.4

Arrhenius(A=(4.00746e-06,'m^3/(mol*s)'), n=3.3552, Ea=(269.162,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R',), comment="""Estimated from node CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -53.79
S298 (cal/mol*K) = -39.66
G298 (kcal/mol) = -41.97

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(910); CF3CHO(75), S(910); ! Estimated from node CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R ! Multiplied by reaction path degeneracy 3.0 CF2(43)+CF3CHO(75)=S(910) 4.007460e+00 3.355 64.331

1697.

⇔

1,3_sigmatropic_rearrangement

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-3.0	+5.2	+7.9	+9.4

Arrhenius(A=(8.88952e+10,'s^-1'), n=0.725184, Ea=(152.637,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.005830439029566195, var=4.831276094152293, Tref=1000.0, N=2, data_mean=0.0, correlation='F',), comment="""Estimated from node F""")

H298 (kcal/mol) = -90.55
S298 (cal/mol*K) = -1.08
G298 (kcal/mol) = -90.23

! Template reaction: 1,3_sigmatropic_rearrangement ! Flux pairs: S(915), S(910); ! Estimated from node F S(915)=S(910) 8.889520e+10 0.725 36.481

1699.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.6	+5.8	+5.9	+5.9

Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(3.54124,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")

H298 (kcal/mol) = -105.54
S298 (cal/mol*K) = -32.57
G298 (kcal/mol) = -95.83

! Template reaction: R_Recombination ! Flux pairs: C3HF4O(86), S(910); F(37), S(910); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+C3HF4O(86)=S(910) 1.000000e+12 0.000 0.846

1700.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+6.0	+6.0	+6.0

H298 (kcal/mol) = -123.10
S298 (cal/mol*K) = -37.23
G298 (kcal/mol) = -112.00

! Template reaction: R_Recombination ! Flux pairs: S(917), S(910); F(37), S(910); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(917)=S(910) 1.000000e+12 0.000 0.000

1701.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(0.0588957,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R""")

H298 (kcal/mol) = -82.65
S298 (cal/mol*K) = -41.20
G298 (kcal/mol) = -70.37

! Template reaction: R_Recombination ! Flux pairs: S(918), S(910); CF3(45), S(910); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R CF3(45)+S(918)=S(910) 2.631310e-05 4.712 0.014

1703.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.8	+8.0	+8.1	+8.1

Arrhenius(A=(2.88633e+07,'m^3/(mol*s)'), n=0.213913, Ea=(2.48137,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=8.197906922440378e-05, var=0.01210657880115639, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_N-2BrCClFHNO->O_N-2CHN->N_2CH->C_Ext-2C-R_N-3R!H->F_3BrCClINOPSSi->C_Ext-2C-R_N-3C-inRing_Ext-3C-R_Ext-5R!H-R',), comment="""Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_N-2BrCClFHNO->O_N-2CHN->N_2CH->C_Ext-2C-R_N-3R!H->F_3BrCClINOPSSi->C_Ext-2C-R_N-3C-inRing_Ext-3C-R_Ext-5R!H-R""")

H298 (kcal/mol) = -89.49
S298 (cal/mol*K) = -28.06
G298 (kcal/mol) = -81.13

! Template reaction: R_Recombination ! Flux pairs: H(3), S(910); C3F5O(919), S(910); ! Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO- ! inRing_N-2BrCClFHNO->O_N-2CHN->N_2CH->C_Ext-2C-R_N-3R!H->F_3BrCClINOPSSi->C_Ext-2C-R_N-3C-inRing_Ext-3C-R_Ext-5R!H-R H(3)+C3F5O(919)=S(910) 2.886330e+13 0.214 0.593

1704.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.2	+4.0	+4.4	+4.8

H298 (kcal/mol) = -140.44
S298 (cal/mol*K) = -35.88
G298 (kcal/mol) = -129.75

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(920), S(910); F2(78), S(910); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(920)=S(910) 1.186544e+02 2.636 0.000

1705.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-17.6	-5.9	-1.9	+0.1

Arrhenius(A=(2676.63,'m^3/(mol*s)'), n=0.732206, Ea=(219.84,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.13214706218215122, var=14.38614219007748, Tref=1000.0, N=10, data_mean=0.0, correlation='HF_Ext-3COCdCddCtO2d-R',), comment="""Estimated from node HF_Ext-3COCdCddCtO2d-R""")

H298 (kcal/mol) = -23.90
S298 (cal/mol*K) = -33.37
G298 (kcal/mol) = -13.96

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C3F4O(89), S(910); HF(38), S(910); ! Estimated from node HF_Ext-3COCdCddCtO2d-R HF(38)+C3F4O(89)=S(910) 2.676630e+09 0.732 52.543

1706.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.2	+7.3	+7.3	+7.3

Arrhenius(A=(2.41e+07,'m^3/(mol*s)'), n=3.4192e-08, Ea=(1.39043,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_1R!H->O_N-4BrClFHO->Cl_2R!H->C_4BrFHO-u1_N-4BrFHO->F_4HO->O',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_1R!H->O_N-4BrClFHO->Cl_2R!H->C_4BrFHO-u1_N-4BrFHO->F_4HO->O""")

H298 (kcal/mol) = -81.27
S298 (cal/mol*K) = -1.23
G298 (kcal/mol) = -80.90

! Template reaction: Disproportionation ! Flux pairs: OH(6), H2O(2); S(908), S(910); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_1R!H->O_N-4BrClFHO->Cl_2R!H->C_4BrFHO-u1_N-4BrFHO->F_4HO->O OH(6)+S(908)=H2O(2)+S(910) 2.410000e+13 0.000 0.332

1707.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.3	+7.3	+7.3

H298 (kcal/mol) = -99.32
S298 (cal/mol*K) = 3.38
G298 (kcal/mol) = -100.32

! Template reaction: Disproportionation ! Flux pairs: S(921), S(910); OH(6), H2O(2); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_N-4BrHO->H_Sp-2R!H-1CN_1CN->C_N-2R!H->C_2NO->O ! Multiplied by reaction path degeneracy 2.0 OH(6)+S(921)=H2O(2)+S(910) 2.000000e+13 0.000 0.000

1708.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.4	+5.2	+5.4	+5.5

Arrhenius(A=(2.13916e+09,'m^3/(mol*s)'), n=-1.00842, Ea=(20.944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.17406617270594374, var=16.167420070870673, Tref=1000.0, N=4, data_mean=0.0, correlation='OHOY',), comment="""Estimated from node OHOY""")

H298 (kcal/mol) = -142.15
S298 (cal/mol*K) = -42.06
G298 (kcal/mol) = -129.61

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(916); S(922), S(916); ! Estimated from node OHOY CF2(43)+S(922)=S(916) 2.139160e+15 -1.008 5.006

1709.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+6.0	+6.0	+6.0

H298 (kcal/mol) = -126.04
S298 (cal/mol*K) = -36.58
G298 (kcal/mol) = -115.13

! Template reaction: R_Recombination ! Flux pairs: S(923), S(916); F(37), S(916); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(923)=S(916) 1.000000e+12 0.000 0.000

1710.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+6.0	+6.0	+6.0

H298 (kcal/mol) = -126.30
S298 (cal/mol*K) = -35.70
G298 (kcal/mol) = -115.66

! Template reaction: R_Recombination ! Flux pairs: S(924), S(916); F(37), S(916); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(924)=S(916) 1.000000e+12 0.000 0.000

1711.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

H298 (kcal/mol) = -72.40
S298 (cal/mol*K) = -41.52
G298 (kcal/mol) = -60.03

! Template reaction: R_Recombination ! Flux pairs: S(918), S(916); CF3(45), S(916); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_Ext-2R-R_2R->C_Ext-2C-R_Ext-2C-R CF3(45)+S(918)=S(916) 9.040000e+12 0.000 0.000

1712.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.9	+6.9	+6.9	+6.9

H298 (kcal/mol) = -104.33
S298 (cal/mol*K) = -42.46
G298 (kcal/mol) = -91.67

! Template reaction: R_Recombination ! Flux pairs: CF2CH(73), S(916); CF3O(48), S(916); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_Ext-1O-R_N-3R!H->O_Ext-2R-R_2R->C CF3O(48)+CF2CH(73)=S(916) 7.383160e+12 0.000 0.000

1713.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_N-2BrCClFHNO->O_N-2CHN->N_2CH->C_Ext-2C-R_N-3R!H->F_3BrCClINOPSSi->C_Ext-2C-R_N-3C-inRing_Ext-3C-R_Sp-3C=2C',), comment="""Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_N-2BrCClFHNO->O_N-2CHN->N_2CH->C_Ext-2C-R_N-3R!H->F_3BrCClINOPSSi->C_Ext-2C-R_N-3C-inRing_Ext-3C-R_Sp-3C=2C Ea raised from -6.0 to 0.0 kJ/mol.""")

H298 (kcal/mol) = -113.34
S298 (cal/mol*K) = -29.16
G298 (kcal/mol) = -104.65

! Template reaction: R_Recombination ! Flux pairs: H(3), S(916); C3F5O(925), S(916); ! Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO- ! inRing_N-2BrCClFHNO->O_N-2CHN->N_2CH->C_Ext-2C-R_N-3R!H->F_3BrCClINOPSSi->C_Ext-2C-R_N-3C-inRing_Ext-3C-R_Sp-3C=2C ! Ea raised from -6.0 to 0.0 kJ/mol. H(3)+C3F5O(925)=S(916) 1.000000e+13 0.000 0.000

1714.

⇔

Singlet_Carbene_Intra_Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+11.5	+11.9	+12.0	+11.9

Arrhenius(A=(1.18269e+17,'s^-1'), n=-1.42952, Ea=(16.1118,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.5517143818398826, var=16.398565006535087, Tref=1000.0, N=6, data_mean=0.0, correlation='CCH_Ext-3C-R_N-4R!H->Br',), comment="""Estimated from node CCH_Ext-3C-R_N-4R!H->Br""")

H298 (kcal/mol) = -73.72
S298 (cal/mol*K) = -25.85
G298 (kcal/mol) = -66.02

! Template reaction: Singlet_Carbene_Intra_Disproportionation ! Flux pairs: S(926), S(916); ! Estimated from node CCH_Ext-3C-R_N-4R!H->Br S(926)=S(916) 1.182690e+17 -1.430 3.851

1715.

⇔

Singlet_Carbene_Intra_Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.9	+6.0	+8.4	+9.6

Arrhenius(A=(1.91033e+10,'s^-1'), n=0.827, Ea=(128.703,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CCY',), comment="""Estimated from node CCY""")

H298 (kcal/mol) = -50.33
S298 (cal/mol*K) = -3.28
G298 (kcal/mol) = -49.36

! Template reaction: Singlet_Carbene_Intra_Disproportionation ! Flux pairs: S(927), S(916); ! Estimated from node CCY S(927)=S(916) 1.910330e+10 0.827 30.761

1716.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-14.7	-3.8	-0.9	+0.2

Arrhenius(A=(1.64483e+40,'m^3/(mol*s)'), n=-10.004, Ea=(267.444,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HF_Ext-3COCdCddCtO2d-R_N-3COCdCddCtO2d->Cd',), comment="""Estimated from node HF_Ext-3COCdCddCtO2d-R_N-3COCdCddCtO2d->Cd""")

H298 (kcal/mol) = -52.40
S298 (cal/mol*K) = -33.74
G298 (kcal/mol) = -42.34

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C3F4O(928), S(916); HF(38), S(916); ! Estimated from node HF_Ext-3COCdCddCtO2d-R_N-3COCdCddCtO2d->Cd HF(38)+C3F4O(928)=S(916) 1.644830e+46 -10.004 63.921

1717.

⇔

halocarbene_recombination_double

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.7	+5.2	+5.4	+5.6

Arrhenius(A=(3.66533e+06,'cm^3/(mol*s)'), n=1.53, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 6 used for CF2 Exact match found for rate rule [CF2] Euclidian distance = 0 family: halocarbene_recombination_double""")

H298 (kcal/mol) = -131.13
S298 (cal/mol*K) = -44.25
G298 (kcal/mol) = -117.95

! Template reaction: halocarbene_recombination_double ! Flux pairs: S(929), S(916); CF2(43), S(916); ! From training reaction 6 used for CF2 ! Exact match found for rate rule [CF2] ! Euclidian distance = 0 ! family: halocarbene_recombination_double CF2(43)+S(929)=S(916) 3.665329e+06 1.530 0.000

1718.

⇔

1,3_Insertion_ROR

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-19.9	-6.9	-2.4	+0.0

Arrhenius(A=(0.00057209,'m^3/(mol*s)'), n=2.81783, Ea=(231.794,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/monosub_Cd/disub;H_OH] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: 1,3_Insertion_ROR""")

H298 (kcal/mol) = -27.64
S298 (cal/mol*K) = -33.66
G298 (kcal/mol) = -17.61

! Template reaction: 1,3_Insertion_ROR ! Flux pairs: H2O(2), S(930); S(916), S(930); ! Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/monosub_Cd/disub;H_OH] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,3_Insertion_ROR H2O(2)+S(916)=S(930) 5.720901e+02 2.818 55.400

1719.

⇔

1,3_Insertion_ROR

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-19.9	-6.9	-2.4	+0.0

Arrhenius(A=(0.00057209,'m^3/(mol*s)'), n=2.81783, Ea=(231.794,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/monosub;H_OH] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: 1,3_Insertion_ROR""")

H298 (kcal/mol) = -25.40
S298 (cal/mol*K) = -30.65
G298 (kcal/mol) = -16.27

! Template reaction: 1,3_Insertion_ROR ! Flux pairs: H2O(2), S(931); S(916), S(931); ! Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/monosub;H_OH] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,3_Insertion_ROR H2O(2)+S(916)=S(931) 5.720901e+02 2.818 55.400

1720.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.6	+7.1	+7.3	+7.4

Arrhenius(A=(2.1924e+06,'m^3/(mol*s)'), n=0.397836, Ea=(8.09784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.02939409830442325, var=0.1724814742321302, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -76.14
S298 (cal/mol*K) = -5.04
G298 (kcal/mol) = -74.63

! Template reaction: Disproportionation ! Flux pairs: OH(6), H2O(2); S(932), S(916); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R ! Multiplied by reaction path degeneracy 2.0 OH(6)+S(932)=H2O(2)+S(916) 2.192400e+12 0.398 1.935

1721.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.2	+6.7	+6.9	+7.1

Arrhenius(A=(1132.27,'m^3/(mol*s)'), n=1.22871, Ea=(1.64275,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.1058048320576809, var=0.12388348619976208, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN-R',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN-R""")

H298 (kcal/mol) = -73.01
S298 (cal/mol*K) = -7.11
G298 (kcal/mol) = -70.89

! Template reaction: Disproportionation ! Flux pairs: S(933), S(916); OH(6), H2O(2); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN-R OH(6)+S(933)=H2O(2)+S(916) 1.132270e+09 1.229 0.393

1722.

⇔

Birad_R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Hrad;Birad] Euclidian distance = 0 family: Birad_R_Recombination""")

H298 (kcal/mol) = -149.33
S298 (cal/mol*K) = -29.27
G298 (kcal/mol) = -140.61

! Template reaction: Birad_R_Recombination ! Flux pairs: H(3), HCO(14); CO(934), HCO(14); ! Estimated using an average for rate rule [Hrad;Birad] ! Euclidian distance = 0 ! family: Birad_R_Recombination H(3)+CO(934)=HCO(14) 1.000000e+13 0.000 0.000

1723.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-33.0	-13.7	-7.0	-3.6

Arrhenius(A=(4.45582e-07,'m^3/(mol*s)'), n=3.59921, Ea=(348.335,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CC_N-2Br1sCl1sF1sHI1s->H',), comment="""Estimated from node CC_N-2Br1sCl1sF1sHI1s->H Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -51.77
S298 (cal/mol*K) = -39.59
G298 (kcal/mol) = -39.97

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(861); S(935), S(861); ! Estimated from node CC_N-2Br1sCl1sF1sHI1s->H ! Multiplied by reaction path degeneracy 2.0 CF2(43)+S(935)=S(861) 4.455820e-01 3.599 83.254 DUPLICATE

1724.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-4.3	+2.4	+3.6	+3.7

H298 (kcal/mol) = -69.86
S298 (cal/mol*K) = -42.29
G298 (kcal/mol) = -57.26

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C3HF5(368), S(861); S(306), S(861); ! Estimated from node Root ! Multiplied by reaction path degeneracy 2.0 S(306)+C3HF5(368)=S(861) 7.009380e+59 -13.541 49.434

1725.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-4.3	+2.5	+3.8	+3.9

Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(207.961,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -69.17
S298 (cal/mol*K) = -41.74
G298 (kcal/mol) = -56.73

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(307), S(861); C2HF5(81), S(861); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 C2HF5(81)+S(307)=S(861) 1.051407e+60 -13.541 49.704

1726.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-4.5	+2.4	+3.7	+3.8

Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(210.55,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -67.58
S298 (cal/mol*K) = -40.71
G298 (kcal/mol) = -55.45

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(304), S(861); CHF3(42), S(861); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 CHF3(42)+S(304)=S(861) 1.051407e+60 -13.541 50.323

1727.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-3.3	+3.0	+4.1	+4.1

Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(199.284,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -74.57
S298 (cal/mol*K) = -41.01
G298 (kcal/mol) = -62.35

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C2HF3(370), S(861); S(303), S(861); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 C2HF3(370)+S(303)=S(861) 1.051407e+60 -13.541 47.630

1728.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-3.3	+0.9	+2.7	+3.8

Arrhenius(A=(3.5279e-12,'m^3/(mol*s)'), n=5.02686, Ea=(51.7943,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='OH_N-2Br1sCl1sF1sHI1s->H_2Br1sCl1sF1sI1s->F1s',), comment="""Estimated from node OH_N-2Br1sCl1sF1sHI1s->H_2Br1sCl1sF1sI1s->F1s Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -75.39
S298 (cal/mol*K) = -38.46
G298 (kcal/mol) = -63.93

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C4HF7(616), S(861); H2O(2), S(861); ! Estimated from node OH_N-2Br1sCl1sF1sHI1s->H_2Br1sCl1sF1sI1s->F1s ! Multiplied by reaction path degeneracy 2.0 H2O(2)+C4HF7(616)=S(861) 3.527900e-06 5.027 12.379

1729.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-12.4	-4.0	-1.0	+0.7

Arrhenius(A=(2.12553e-07,'m^3/(mol*s)'), n=3.34134, Ea=(140.841,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CO_2Br1sCl1sF1sHI1s->F1s_N-3Br1sCCl1sF1sHI1s->F1s',), comment="""Estimated from node CO_2Br1sCl1sF1sHI1s->F1s_N-3Br1sCCl1sF1sHI1s->F1s""")

H298 (kcal/mol) = -78.27
S298 (cal/mol*K) = -39.28
G298 (kcal/mol) = -66.57

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CHF(40), S(861); S(936), S(861); ! Estimated from node CO_2Br1sCl1sF1sHI1s->F1s_N-3Br1sCCl1sF1sHI1s->F1s CHF(40)+S(936)=S(861) 2.125530e-01 3.341 33.662

1730.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-11.6	-3.1	+0.1	+1.9

Arrhenius(A=(6.68018e-11,'m^3/(mol*s)'), n=4.72997, Ea=(135.659,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s',), comment="""Estimated from node CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s""")

H298 (kcal/mol) = -51.77
S298 (cal/mol*K) = -39.59
G298 (kcal/mol) = -39.97

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(861); S(935), S(861); ! Estimated from node CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s CF2(43)+S(935)=S(861) 6.680180e-05 4.730 32.423 DUPLICATE

1731.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.4	+3.7	+4.7	+5.2

H298 (kcal/mol) = -66.36
S298 (cal/mol*K) = -37.63
G298 (kcal/mol) = -55.15

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(302), S(861); HF(38), S(861); ! Estimated from node ! HY_N-3Br1sCCl1sF1sHI1s->F1s_N-4Br1sCl1sF1sI1s->Br1s_N-2Br1sCl1sF1sHI1s->H_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R HF(38)+S(302)=S(861) 2.246440e+07 1.448 8.933

1732.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-12.8	-3.3	+0.1	+1.9

Arrhenius(A=(1.4885e-05,'m^3/(mol*s)'), n=3.30609, Ea=(161.449,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s',), comment="""Estimated from node CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -78.73
S298 (cal/mol*K) = -36.72
G298 (kcal/mol) = -67.79

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CHF(40), S(861); S(273), S(861); ! Estimated from node CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s ! Multiplied by reaction path degeneracy 3.0 CHF(40)+S(273)=S(861) 1.488495e+01 3.306 38.587

1733.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.8	+5.9	+5.9	+6.0

H298 (kcal/mol) = -110.27
S298 (cal/mol*K) = -38.27
G298 (kcal/mol) = -98.87

! Template reaction: R_Recombination ! Flux pairs: S(937), S(861); F(37), S(861); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(937)=S(861) 1.000000e+12 0.000 0.428

1734.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.8	+5.9	+5.9	+5.9

Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(2.11458,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")

H298 (kcal/mol) = -109.35
S298 (cal/mol*K) = -38.43
G298 (kcal/mol) = -97.90

! Template reaction: R_Recombination ! Flux pairs: S(938), S(861); F(37), S(861); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(938)=S(861) 1.000000e+12 0.000 0.505

1735.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+9.0	+8.9	+8.8	+8.8

H298 (kcal/mol) = -109.88
S298 (cal/mol*K) = -38.26
G298 (kcal/mol) = -98.48

! Template reaction: R_Recombination ! Flux pairs: S(939), S(861); F(37), S(861); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_Ext-5R!H-R F(37)+S(939)=S(861) 1.528870e+16 -0.421 0.000

1736.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.9	+5.9	+6.0	+6.0

H298 (kcal/mol) = -111.33
S298 (cal/mol*K) = -36.38
G298 (kcal/mol) = -100.49

! Template reaction: R_Recombination ! Flux pairs: S(940), S(861); F(37), S(861); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(940)=S(861) 1.000000e+12 0.000 0.342

1737.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.9	+7.9	+7.9	+7.9

H298 (kcal/mol) = -98.70
S298 (cal/mol*K) = -39.52
G298 (kcal/mol) = -86.92

! Template reaction: R_Recombination ! Flux pairs: OH(6), S(861); S(743), S(861); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_2R->C_Ext-2C-R OH(6)+S(743)=S(861) 7.700000e+13 0.000 0.000

1738.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.4	+7.5	+7.5

H298 (kcal/mol) = -106.04
S298 (cal/mol*K) = -27.93
G298 (kcal/mol) = -97.71

! Template reaction: R_Recombination ! Flux pairs: H(3), S(861); S(709), S(861); ! Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl_3BrCFINOPSSi->C H(3)+S(709)=S(861) 2.210370e+12 0.350 0.000

1739.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -88.09
S298 (cal/mol*K) = -48.76
G298 (kcal/mol) = -73.56

! Template reaction: R_Recombination ! Flux pairs: S(325), S(861); C2HF4(69), S(861); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -6.8 to 0.0 kJ/mol. C2HF4(69)+S(325)=S(861) 2.631310e-05 4.712 0.000

1740.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -87.56
S298 (cal/mol*K) = -46.95
G298 (kcal/mol) = -73.57

! Template reaction: R_Recombination ! Flux pairs: CH2FO(326), S(861); C3HF6(376), S(861); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -6.1 to 0.0 kJ/mol. CH2FO(326)+C3HF6(376)=S(861) 2.631310e-05 4.712 0.000

1741.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -87.09
S298 (cal/mol*K) = -43.87
G298 (kcal/mol) = -74.02

! Template reaction: R_Recombination ! Flux pairs: S(323), S(861); CHF2(82), S(861); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -5.5 to 0.0 kJ/mol. CHF2(82)+S(323)=S(861) 2.631310e-05 4.712 0.000

1744.

⇔

1,2_XY_interchange

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-17.9	-2.3	+2.9	+5.5

H298 (kcal/mol) = -7.08
S298 (cal/mol*K) = -0.80
G298 (kcal/mol) = -6.84

! Template reaction: 1,2_XY_interchange ! Flux pairs: S(861), S(623); ! Exact match found for rate rule [OF] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,2_XY_interchange S(861)=S(623) 2.000000e+13 0.000 71.463

1745.

⇔

1,3_Insertion_ROR

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-20.2	-7.2	-2.7	-0.3

H298 (kcal/mol) = -107.23
S298 (cal/mol*K) = -40.00
G298 (kcal/mol) = -95.32

! Template reaction: 1,3_Insertion_ROR ! Flux pairs: S(745), S(861); OF(330), S(861); ! Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/monosub;H_OH] ! Euclidian distance = 1.0 ! family: 1,3_Insertion_ROR OF(330)+S(745)=S(861) 2.860451e+02 2.818 55.400

1746.

⇔

1,3_Insertion_ROR

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-34.4	-16.0	-9.6	-6.2

H298 (kcal/mol) = -23.74
S298 (cal/mol*K) = -40.30
G298 (kcal/mol) = -11.73

! Template reaction: 1,3_Insertion_ROR ! Flux pairs: CHFCF2(55), S(861); S(298), S(861); ! Estimated using template [Cd_Cd;R_OH] for rate rule [Cd/disub_Cd/monosub;R_OH] ! Euclidian distance = 1.0 ! family: 1,3_Insertion_ROR CHFCF2(55)+S(298)=S(861) 1.790000e-05 3.970 78.700

1747.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-11.3	-3.1	-0.2	+1.3

H298 (kcal/mol) = -11.82
S298 (cal/mol*K) = -35.13
G298 (kcal/mol) = -1.35

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(941), S(861); HF(38), S(861); ! Estimated from node HF_N-3COCdCddCtO2d->Ct_N-3CdO2d->Cd_N-4COCdCddCtO2d->Cdd HF(38)+S(941)=S(861) 1.091560e+05 1.865 35.280

1748.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.6	+3.7	+4.3	+4.6

Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(5.65879,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -130.13
S298 (cal/mol*K) = -38.74
G298 (kcal/mol) = -118.59

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(942), S(861); F2(78), S(861); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(942)=S(861) 1.186544e+02 2.636 1.352

1749.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+3.6	+4.2	+4.6

H298 (kcal/mol) = -124.99
S298 (cal/mol*K) = -34.62
G298 (kcal/mol) = -114.67

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(943), S(861); F2(78), S(861); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(943)=S(861) 1.186544e+02 2.636 1.700

1750.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.6	+3.7	+4.3	+4.6

Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(5.27517,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -131.63
S298 (cal/mol*K) = -36.94
G298 (kcal/mol) = -120.62

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(944), S(861); F2(78), S(861); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(944)=S(861) 1.186544e+02 2.636 1.261

1751.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-16.6	-5.8	-2.2	-0.3

H298 (kcal/mol) = -15.66
S298 (cal/mol*K) = -33.21
G298 (kcal/mol) = -5.76

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(864), S(861); HF(38), S(861); ! Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R HF(38)+S(864)=S(861) 4.141110e+06 1.297 47.286

1752.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-15.2	-5.2	-1.7	+0.1

Arrhenius(A=(4.14111,'m^3/(mol*s)'), n=1.29695, Ea=(185.304,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R',), comment="""Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R""")

H298 (kcal/mol) = -22.33
S298 (cal/mol*K) = -34.47
G298 (kcal/mol) = -12.06

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(848), S(861); HF(38), S(861); ! Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R HF(38)+S(848)=S(861) 4.141110e+06 1.297 44.289

1753.

⇔

XY_elimination_hydroxyl

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-11.8	+0.9	+5.2	+7.4

Arrhenius(A=(1.77205e+10,'s^-1'), n=1.0283, Ea=(237.806,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.7239647048627136, var=0.5241804487032486, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s_Ext-2C-R_N-7R!H->O_Sp-7BrCClFINPSSi-2C',), comment="""Estimated from node Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s_Ext-2C-R_N-7R!H->O_Sp-7BrCClFINPSSi-2C Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = 28.07
S298 (cal/mol*K) = 74.68
G298 (kcal/mol) = 5.81

! Template reaction: XY_elimination_hydroxyl ! Flux pairs: S(861), HF(38); S(861), C3HF5(586); S(861), CHFO(47); ! Estimated from node Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s_Ext-2C-R_N-7R!H->O_Sp-7BrCClFINPSSi-2C ! Multiplied by reaction path degeneracy 2.0 S(861)=HF(38)+CHFO(47)+C3HF5(586) 1.772046e+10 1.028 56.837

1754.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-3.4	+2.7	+3.7	+3.7

Arrhenius(A=(3.50469e+53,'m^3/(mol*s)'), n=-13.541, Ea=(195.281,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root""")

H298 (kcal/mol) = -77.10
S298 (cal/mol*K) = -43.52
G298 (kcal/mol) = -64.13

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C5F9(811); C4F7(183), C5F9(811); ! Estimated from node Root CF2(43)+C4F7(183)=C5F9(811) 3.504690e+59 -13.541 46.673

1755.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.3	+4.7	+5.6	+6.0

Arrhenius(A=(1.575e+07,'m^3/(mol*s)'), n=3.11585e-09, Ea=(47.0783,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F',), comment="""Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F""")

H298 (kcal/mol) = -59.08
S298 (cal/mol*K) = -26.08
G298 (kcal/mol) = -51.31

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C5F8(945), C5F9(811); F(37), C5F9(811); ! Estimated from node Root_N-3R-inRing_N-3R->C_N-1R!H->N_N-2R!H->O_N-3BrClFNOS->Cl_N-2CNS->N_N-3BrFNOS->N_3BrFOS->F F(37)+C5F8(945)=C5F9(811) 1.575000e+13 0.000 11.252

1756.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.2	+4.9	+5.4	+5.7

H298 (kcal/mol) = -57.83
S298 (cal/mol*K) = -38.11
G298 (kcal/mol) = -46.47

! Template reaction: R_Addition_MultipleBond ! Flux pairs: CF2CF2(61), C5F9(811); C3F5(603), C5F9(811); ! Estimated from node Root_N-3R-inRing_Ext-3R-R_Ext-4R!H-R_Ext-3R-R_N-Sp-5R!H=4R!H_Sp-2R!H=1R!H_Ext-4R!H-R_2R!H->C ! Multiplied by reaction path degeneracy 2.0 CF2CF2(61)+C3F5(603)=C5F9(811) 5.040000e+03 2.410 0.000

1757.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -100.57
S298 (cal/mol*K) = -38.79
G298 (kcal/mol) = -89.02

! Template reaction: R_Recombination ! Flux pairs: C5F8(946), C5F9(811); F(37), C5F9(811); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -21.4 to 0.0 kJ/mol. F(37)+C5F8(946)=C5F9(811) 2.631310e-05 4.712 0.000

1758.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+3.9	+4.7	+5.3

H298 (kcal/mol) = -116.92
S298 (cal/mol*K) = -38.50
G298 (kcal/mol) = -105.45

! Template reaction: R_Recombination ! Flux pairs: C5F8(947), C5F9(811); F(37), C5F9(811); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 2.0 ! Ea raised from -38.5 to 0.0 kJ/mol. F(37)+C5F8(947)=C5F9(811) 5.262620e-05 4.712 0.000

1759.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -124.56
S298 (cal/mol*K) = -35.72
G298 (kcal/mol) = -113.92

! Template reaction: R_Recombination ! Flux pairs: C5F8(948), C5F9(811); F(37), C5F9(811); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -45.7 to 0.0 kJ/mol. F(37)+C5F8(948)=C5F9(811) 2.631310e-05 4.712 0.000

1760.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+3.9	+4.7	+5.3

H298 (kcal/mol) = -104.96
S298 (cal/mol*K) = -48.56
G298 (kcal/mol) = -90.48

! Template reaction: R_Recombination ! Flux pairs: C3F5(603), C5F9(811); C2F4(164), C5F9(811); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 2.0 ! Ea raised from -26.3 to 0.0 kJ/mol. C2F4(164)+C3F5(603)=C5F9(811) 5.262620e-05 4.712 0.000

1761.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -108.19
S298 (cal/mol*K) = -49.58
G298 (kcal/mol) = -93.41

! Template reaction: R_Recombination ! Flux pairs: C4F6(540), C5F9(811); CF3(45), C5F9(811); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -29.7 to 0.0 kJ/mol. CF3(45)+C4F6(540)=C5F9(811) 2.631310e-05 4.712 0.000

1762.

⇔

1,3_sigmatropic_rearrangement

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-14.5	-0.3	+4.5	+6.9

Arrhenius(A=(7.45932e+11,'s^-1'), n=0.63878, Ea=(269.23,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='F_Ext-2R!H-R',), comment="""Estimated from node F_Ext-2R!H-R Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -19.63
S298 (cal/mol*K) = -6.34
G298 (kcal/mol) = -17.74

! Template reaction: 1,3_sigmatropic_rearrangement ! Flux pairs: C5F9(811), C5F9(949); ! Estimated from node F_Ext-2R!H-R ! Multiplied by reaction path degeneracy 2.0 C5F9(811)=C5F9(949) 7.459320e+11 0.639 64.347

1763.

⇔

Birad_R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

H298 (kcal/mol) = -108.29
S298 (cal/mol*K) = -29.29
G298 (kcal/mol) = -99.56

! Template reaction: Birad_R_Recombination ! Flux pairs: F(37), C5F9(811); C5F8(950), C5F9(811); ! Estimated using template [H/Val7_rad;Birad] for rate rule [Val7_rad;Birad] ! Euclidian distance = 1.0 ! family: Birad_R_Recombination F(37)+C5F8(950)=C5F9(811) 1.000000e+13 0.000 0.000

1764.

⇔

Birad_R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.8	+7.8	+7.9	+7.9

H298 (kcal/mol) = -109.43
S298 (cal/mol*K) = -40.80
G298 (kcal/mol) = -97.28

! Template reaction: Birad_R_Recombination ! Flux pairs: C4F7(951), C5F9(811); CF2(168), C5F9(811); ! Estimated using template [Y_rad;Birad] for rate rule [C_ter_rad;Birad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Birad_R_Recombination CF2(168)+C4F7(951)=C5F9(811) 4.089896e+12 0.382 -0.415

1766.

⇔

halocarbene_recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.1	+7.2	+7.3

H298 (kcal/mol) = -102.48
S298 (cal/mol*K) = -31.20
G298 (kcal/mol) = -93.18

! Template reaction: halocarbene_recombination ! Flux pairs: F(37), C5F9(811); C5F8(952), C5F9(811); ! Estimated from node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F F(37)+C5F8(952)=C5F9(811) 5.185060e+11 0.472 0.000

1767.

⇔

halocarbene_recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.6	+6.9	+7.2	+7.3

H298 (kcal/mol) = -52.68
S298 (cal/mol*K) = -40.80
G298 (kcal/mol) = -40.53

! Template reaction: halocarbene_recombination ! Flux pairs: C4F7(951), C5F9(811); CF2(43), C5F9(811); ! Estimated from node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s_N-4R!H->Br_N-4ClF->Cl ! Multiplied by reaction path degeneracy 2.0 CF2(43)+C4F7(951)=C5F9(811) 1.573446e+09 1.250 0.000

1768.

⇔

intra_halogen_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-1.8	+5.5	+8.0	+9.3

Arrhenius(A=(2.01526e+12,'s^-1'), n=0.18834, Ea=(140.251,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R2F_Ext-1R!H-R_4R!H->C',), comment="""Estimated from node R2F_Ext-1R!H-R_4R!H->C Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -21.66
S298 (cal/mol*K) = -4.54
G298 (kcal/mol) = -20.30

! Template reaction: intra_halogen_migration ! Flux pairs: C5F9(811), C5F9(953); ! Estimated from node R2F_Ext-1R!H-R_4R!H->C ! Multiplied by reaction path degeneracy 2.0 C5F9(811)=C5F9(953) 2.015260e+12 0.188 33.521

1769.

⇔

intra_halogen_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-13.8	-0.6	+4.2	+6.7

Arrhenius(A=(0.0108995,'s^-1'), n=4.43046, Ea=(228.1,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R4F_Ext-3R!H-R',), comment="""Estimated from node R4F_Ext-3R!H-R Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -6.93
S298 (cal/mol*K) = 0.47
G298 (kcal/mol) = -7.07

! Template reaction: intra_halogen_migration ! Flux pairs: C5F9(811), C5F9(954); ! Estimated from node R4F_Ext-3R!H-R ! Multiplied by reaction path degeneracy 3.0 C5F9(811)=C5F9(954) 1.089948e-02 4.430 54.517

1770.

⇔

intra_halogen_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-15.7	-1.8	+3.2	+5.8

Arrhenius(A=(0.00165257,'s^-1'), n=4.50663, Ea=(240.562,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R4F_Ext-4R!H-R',), comment="""Estimated from node R4F_Ext-4R!H-R Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -0.71
S298 (cal/mol*K) = 2.31
G298 (kcal/mol) = -1.40

! Template reaction: intra_halogen_migration ! Flux pairs: C5F9(955), C5F9(811); ! Estimated from node R4F_Ext-4R!H-R ! Multiplied by reaction path degeneracy 3.0 C5F9(955)=C5F9(811) 1.652574e-03 4.507 57.496

1771.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.6	+7.0	+7.1	+7.2

Arrhenius(A=(2.2e+07,'m^3/(mol*s)'), n=4.7343e-08, Ea=(7.33308,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN-R_Ext-2R!H-R',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN-R_Ext-2R!H-R""")

H298 (kcal/mol) = -77.41
S298 (cal/mol*K) = -4.72
G298 (kcal/mol) = -76.00

! Template reaction: Disproportionation ! Flux pairs: OH(6), H2O(2); C5HF9(815), C5F9(811); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN- ! R_Ext-2R!H-R OH(6)+C5HF9(815)=H2O(2)+C5F9(811) 2.200000e+13 0.000 1.753

1772.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.9	+7.0	+7.1

Arrhenius(A=(2.2e+07,'m^3/(mol*s)'), n=4.7343e-08, Ea=(8.73801,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN-R_Ext-2R!H-R',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN-R_Ext-2R!H-R""")

H298 (kcal/mol) = -74.32
S298 (cal/mol*K) = -5.83
G298 (kcal/mol) = -72.58

! Template reaction: Disproportionation ! Flux pairs: C5HF9(956), C5F9(811); OH(6), H2O(2); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN- ! R_Ext-2R!H-R OH(6)+C5HF9(956)=H2O(2)+C5F9(811) 2.200000e+13 0.000 2.088

1774.

⇔

1,3_Insertion_ROR

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-19.9	-6.9	-2.4	+0.0

H298 (kcal/mol) = -28.47
S298 (cal/mol*K) = -34.73
G298 (kcal/mol) = -18.12

! Template reaction: 1,3_Insertion_ROR ! Flux pairs: H2O(2), S(958); C5F9(811), S(958); ! Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/disub;H_OH] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,3_Insertion_ROR H2O(2)+C5F9(811)=S(958) 5.720901e+02 2.818 55.400

1775.

⇔

1,3_Insertion_ROR

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-19.9	-6.9	-2.4	+0.0

H298 (kcal/mol) = -18.47
S298 (cal/mol*K) = -35.70
G298 (kcal/mol) = -7.84

! Template reaction: 1,3_Insertion_ROR ! Flux pairs: H2O(2), S(959); C5F9(811), S(959); ! Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/disub;H_OH] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,3_Insertion_ROR H2O(2)+C5F9(811)=S(959) 5.720901e+02 2.818 55.400

1776.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-21.0	-7.9	-3.3	-0.8

Arrhenius(A=(1.33582e-06,'m^3/(mol*s)'), n=3.3552, Ea=(231.523,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R',), comment="""Estimated from node CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R""")

H298 (kcal/mol) = -76.07
S298 (cal/mol*K) = -48.07
G298 (kcal/mol) = -61.74

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C5F9(809); C4F7(439), C5F9(809); ! Estimated from node CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R CF2(43)+C4F7(439)=C5F9(809) 1.335820e+00 3.355 55.335

1777.

⇔

R_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.4	+4.4	+4.9	+5.2

Arrhenius(A=(1.43165,'m^3/(mol*s)'), n=1.58832, Ea=(9.52917,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.2743586997156029, var=2.1590031255329776, Tref=1000.0, N=359, data_mean=0.0, correlation='Root_N-3R-inRing_Ext-3R-R_N-Sp-4R!H=3R_3R->C_Ext-1R!H-R',), comment="""Estimated from node Root_N-3R-inRing_Ext-3R-R_N-Sp-4R!H=3R_3R->C_Ext-1R!H-R""")

H298 (kcal/mol) = -43.21
S298 (cal/mol*K) = -41.21
G298 (kcal/mol) = -30.93

! Template reaction: R_Addition_MultipleBond ! Flux pairs: C4F6(552), C5F9(809); CF3(45), C5F9(809); ! Estimated from node Root_N-3R-inRing_Ext-3R-R_N-Sp-4R!H=3R_3R->C_Ext-1R!H-R CF3(45)+C4F6(552)=C5F9(809) 1.431650e+06 1.588 2.278

1778.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.2	+7.1	+7.0

H298 (kcal/mol) = -109.32
S298 (cal/mol*K) = -40.28
G298 (kcal/mol) = -97.31

! Template reaction: R_Recombination ! Flux pairs: C5F8(960), C5F9(809); F(37), C5F9(809); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing_Ext-2R-R F(37)+C5F8(960)=C5F9(809) 1.178850e+16 -0.943 0.000

1779.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+3.9	+4.7	+5.3

H298 (kcal/mol) = -117.50
S298 (cal/mol*K) = -38.02
G298 (kcal/mol) = -106.17

! Template reaction: R_Recombination ! Flux pairs: C5F8(961), C5F9(809); F(37), C5F9(809); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 2.0 ! Ea raised from -39.1 to 0.0 kJ/mol. F(37)+C5F8(961)=C5F9(809) 5.262620e-05 4.712 0.000

1780.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.2	+7.1	+7.0

H298 (kcal/mol) = -85.13
S298 (cal/mol*K) = -49.42
G298 (kcal/mol) = -70.40

! Template reaction: R_Recombination ! Flux pairs: C4F6(553), C5F9(809); CF3(45), C5F9(809); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_1BrCFS-inRing_Ext-1BrCFS-R_Sp-3R!H-1BrCFS_N-2R-inRing_Ext-2R-R CF3(45)+C4F6(553)=C5F9(809) 1.178850e+16 -0.943 0.000

1781.

⇔

1+2_Cycloaddition

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-0.4	+2.4	+3.5	+4.2

H298 (kcal/mol) = -36.37
S298 (cal/mol*K) = -48.74
G298 (kcal/mol) = -21.84

! Template reaction: 1+2_Cycloaddition ! Flux pairs: C4F7(951), C5F9(809); CF2(43), C5F9(809); ! Estimated using an average for rate rule [CF2;mb_db] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1+2_Cycloaddition CF2(43)+C4F7(951)=C5F9(809) 1.905353e+01 2.977 8.447

1782.

⇔

1,2_shiftC

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-4.6	+4.0	+7.0	+8.5

Arrhenius(A=(1.33e+08,'s^-1'), n=1.36, Ea=(157.318,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [cCs(-R!HR!H)CJ;CsJ;C] Euclidian distance = 0 family: 1,2_shiftC""")

H298 (kcal/mol) = -7.54
S298 (cal/mol*K) = 4.81
G298 (kcal/mol) = -8.97

! Template reaction: 1,2_shiftC ! Flux pairs: C5F9(809), C5F9(962); ! Estimated using an average for rate rule [cCs(-R!HR!H)CJ;CsJ;C] ! Euclidian distance = 0 ! family: 1,2_shiftC C5F9(809)=C5F9(962) 1.330000e+08 1.360 37.600

1783.

⇔

Birad_R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

H298 (kcal/mol) = -108.63
S298 (cal/mol*K) = -30.33
G298 (kcal/mol) = -99.59

! Template reaction: Birad_R_Recombination ! Flux pairs: F(37), C5F9(809); C5F8(963), C5F9(809); ! Estimated using template [H/Val7_rad;Birad] for rate rule [Val7_rad;Birad] ! Euclidian distance = 1.0 ! family: Birad_R_Recombination F(37)+C5F8(963)=C5F9(809) 1.000000e+13 0.000 0.000

1784.

⇔

Birad_R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.5	+7.5	+7.6	+7.6

Arrhenius(A=(2.04495e+06,'m^3/(mol*s)'), n=0.382229, Ea=(-1.73823,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_rad/Cs3;Birad] Euclidian distance = 4.0 family: Birad_R_Recombination""")

H298 (kcal/mol) = -102.91
S298 (cal/mol*K) = -45.36
G298 (kcal/mol) = -89.40

! Template reaction: Birad_R_Recombination ! Flux pairs: C4F7(560), C5F9(809); CF2(168), C5F9(809); ! Estimated using template [Y_rad;Birad] for rate rule [C_rad/Cs3;Birad] ! Euclidian distance = 4.0 ! family: Birad_R_Recombination CF2(168)+C4F7(560)=C5F9(809) 2.044948e+12 0.382 -0.415

1785.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.2	+4.0	+4.4	+4.8

H298 (kcal/mol) = -153.87
S298 (cal/mol*K) = -40.43
G298 (kcal/mol) = -141.83

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C5F7(964), C5F9(809); F2(78), C5F9(809); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C5F7(964)=C5F9(809) 1.186544e+02 2.636 0.000

1786.

⇔

halocarbene_recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.1	+7.2	+7.3

H298 (kcal/mol) = -107.50
S298 (cal/mol*K) = -32.44
G298 (kcal/mol) = -97.83

! Template reaction: halocarbene_recombination ! Flux pairs: F(37), C5F9(809); C5F8(965), C5F9(809); ! Estimated from node Root_N-3R->H_N-2Br1sCl1sF1s->Cl1s_3BrCClFINOPSSi->F F(37)+C5F8(965)=C5F9(809) 5.185060e+11 0.472 0.000

1787.

⇔

halocarbene_recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.6	+5.6	+6.2	+6.6

Arrhenius(A=(0.00976185,'m^3/(mol*s)'), n=2.64543, Ea=(5.45563,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.24524072153041726, var=3.368891203868511, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s',), comment="""Estimated from node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s""")

H298 (kcal/mol) = -46.17
S298 (cal/mol*K) = -45.36
G298 (kcal/mol) = -32.65

! Template reaction: halocarbene_recombination ! Flux pairs: C4F7(560), C5F9(809); CF2(43), C5F9(809); ! Estimated from node Root_N-3R->H_Ext-3BrCClFINOPSSi-R_3BrCClFINOPSSi->C_2Br1sCl1sF1s->F1s CF2(43)+C4F7(560)=C5F9(809) 9.761850e+03 2.645 1.304

1788.

⇔

intra_halogen_migration

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-11.2	+0.5	+4.8	+7.1

Arrhenius(A=(0.0372321,'s^-1'), n=4.16824, Ea=(201.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='R3F',), comment="""Estimated from node R3F Multiplied by reaction path degeneracy 4.0""")

H298 (kcal/mol) = -12.86
S298 (cal/mol*K) = 1.74
G298 (kcal/mol) = -13.38

! Template reaction: intra_halogen_migration ! Flux pairs: C5F9(809), C5F9(966); ! Estimated from node R3F ! Multiplied by reaction path degeneracy 4.0 C5F9(809)=C5F9(966) 3.723212e-02 4.168 48.194

1789.

⇔

H_Abstraction

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.5	+6.8	+6.9	+7.0

Arrhenius(A=(34843.3,'m^3/(mol*s)'), n=0.737336, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS-R_N-4BrCFNOS->S_Sp-5R!H-4BrCFNO_3BrHINO->O_Ext-1CNO-R_N-6R!H->O_Ext-1CNO-R_Ext-4BrCFNO-R_N-1CNO-inRing',), comment="""Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS-R_N-4BrCFNOS->S_Sp-5R!H-4BrCFNO_3BrHINO->O_Ext-1CNO-R_N-6R!H->O_Ext-1CNO-R_Ext-4BrCFNO-R_N-1CNO-inRing""")

H298 (kcal/mol) = -18.25
S298 (cal/mol*K) = 3.78
G298 (kcal/mol) = -19.38

! Template reaction: H_Abstraction ! Flux pairs: OH(6), H2O(2); C5HF9(967), C5F9(809); ! Estimated from node Root_N-3R->F_N-3BrCClHINOS->C_Ext-1R-R_Sp-4R!H-1R_N-3BrClHINOS->Cl_N-1R->S_N-4R!H->Cl_N-3BrHINOS->S_Ext-4BrCFNOS- ! R_N-4BrCFNOS->S_Sp-5R!H-4BrCFNO_3BrHINO->O_Ext-1CNO-R_N-6R!H->O_Ext-1CNO-R_Ext-4BrCFNO-R_N-1CNO-inRing OH(6)+C5HF9(967)=H2O(2)+C5F9(809) 3.484330e+10 0.737 0.000

1790.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-6.8	+1.0	+2.6	+2.9

Arrhenius(A=(3.50469e+53,'m^3/(mol*s)'), n=-13.541, Ea=(227.35,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root""")

H298 (kcal/mol) = -57.51
S298 (cal/mol*K) = -39.84
G298 (kcal/mol) = -45.64

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C5HF9(957); C4HF7(968), C5HF9(957); ! Estimated from node Root CF2(43)+C4HF7(968)=C5HF9(957) 3.504690e+59 -13.541 54.338 DUPLICATE

1791.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.4	+4.6	+5.0	+4.7

Arrhenius(A=(3.50469e+53,'m^3/(mol*s)'), n=-13.541, Ea=(158.485,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root""")

H298 (kcal/mol) = -101.78
S298 (cal/mol*K) = -45.27
G298 (kcal/mol) = -88.29

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C2HF3(370), C5HF9(957); C3F6(190), C5HF9(957); ! Estimated from node Root C2HF3(370)+C3F6(190)=C5HF9(957) 3.504690e+59 -13.541 37.879

1792.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-4.4	+2.5	+3.7	+3.9

Arrhenius(A=(1.05141e+54,'m^3/(mol*s)'), n=-13.541, Ea=(209.386,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")

H298 (kcal/mol) = -68.29
S298 (cal/mol*K) = -38.92
G298 (kcal/mol) = -56.69

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C4F6(969), C5HF9(957); CHF3(42), C5HF9(957); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 CHF3(42)+C4F6(969)=C5HF9(957) 1.051407e+60 -13.541 50.045

1793.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-10.7	-2.6	+0.4	+2.1

Arrhenius(A=(6.68018e-11,'m^3/(mol*s)'), n=4.72997, Ea=(127.12,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s',), comment="""Estimated from node CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s""")

H298 (kcal/mol) = -57.51
S298 (cal/mol*K) = -39.84
G298 (kcal/mol) = -45.64

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C5HF9(957); C4HF7(968), C5HF9(957); ! Estimated from node CH_3Br1sCCl1sF1sHI1s->F1s_2Br1sCl1sF1sHI1s->F1s CF2(43)+C4HF7(968)=C5HF9(957) 6.680180e-05 4.730 30.382 DUPLICATE

1794.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.4	+3.8	+4.7	+5.2

Arrhenius(A=(22.4644,'m^3/(mol*s)'), n=1.4485, Ea=(36.5219,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HY_N-3Br1sCCl1sF1sHI1s->F1s_N-4Br1sCl1sF1sI1s->Br1s_N-2Br1sCl1sF1sHI1s->H_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R',), comment="""Estimated from node HY_N-3Br1sCCl1sF1sHI1s->F1s_N-4Br1sCl1sF1sI1s->Br1s_N-2Br1sCl1sF1sHI1s->H_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R""")

H298 (kcal/mol) = -67.27
S298 (cal/mol*K) = -37.35
G298 (kcal/mol) = -56.13

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C5F8(952), C5HF9(957); HF(38), C5HF9(957); ! Estimated from node ! HY_N-3Br1sCCl1sF1sHI1s->F1s_N-4Br1sCl1sF1sI1s->Br1s_N-2Br1sCl1sF1sHI1s->H_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R_Ext-3Br1sCCl1sHI1s-R HF(38)+C5F8(952)=C5HF9(957) 2.246440e+07 1.448 8.729

1795.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-11.6	-2.6	+0.6	+2.4

Arrhenius(A=(2.97699e-05,'m^3/(mol*s)'), n=3.30609, Ea=(152.95,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s',), comment="""Estimated from node CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s Multiplied by reaction path degeneracy 6.0""")

H298 (kcal/mol) = -84.72
S298 (cal/mol*K) = -37.54
G298 (kcal/mol) = -73.53

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CHF(40), C5HF9(957); C4F8(970), C5HF9(957); ! Estimated from node CY_2Br1sCl1sF1sHI1s->H_N-5Br1sCl1sF1sI1s->Br1s_5Cl1sF1s->F1s ! Multiplied by reaction path degeneracy 6.0 CHF(40)+C4F8(970)=C5HF9(957) 2.976990e+01 3.306 36.556

1796.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-3.3	+2.8	+3.8	+3.8

Arrhenius(A=(3.50469e+53,'m^3/(mol*s)'), n=-13.541, Ea=(194.688,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root""")

H298 (kcal/mol) = -77.48
S298 (cal/mol*K) = -43.43
G298 (kcal/mol) = -64.54

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), C5HF9(957); C4HF7(549), C5HF9(957); ! Estimated from node Root CF2(43)+C4HF7(549)=C5HF9(957) 3.504690e+59 -13.541 46.532

1797.

⇔

Intra_Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.1	+8.7	+10.0	+10.7

H298 (kcal/mol) = -59.54
S298 (cal/mol*K) = -8.40
G298 (kcal/mol) = -57.04

! Template reaction: Intra_Disproportionation ! Flux pairs: C5HF9(815), C5HF9(957); ! Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad] ! Euclidian distance = 0 ! family: Intra_Disproportionation C5HF9(815)=C5HF9(957) 7.437000e+08 1.045 15.153

1798.

⇔

Intra_Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.1	+8.0	+8.7	+9.0

Arrhenius(A=(7.76e+08,'s^-1'), n=0.311, Ea=(34.518,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4;Y_rad;XH_Rrad_NDe] for rate rule [R4radEndo;Y_rad;XH_Rrad_NDe] Euclidian distance = 1.0 family: Intra_Disproportionation""")

H298 (kcal/mol) = -56.45
S298 (cal/mol*K) = -9.51
G298 (kcal/mol) = -53.62

! Template reaction: Intra_Disproportionation ! Flux pairs: C5HF9(956), C5HF9(957); ! Estimated using template [R4;Y_rad;XH_Rrad_NDe] for rate rule [R4radEndo;Y_rad;XH_Rrad_NDe] ! Euclidian distance = 1.0 ! family: Intra_Disproportionation C5HF9(956)=C5HF9(957) 7.760000e+08 0.311 8.250

1799.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.5	+5.8	+5.8	+5.9

Arrhenius(A=(1e+06,'m^3/(mol*s)'), n=0, Ea=(4.63955,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C""")

H298 (kcal/mol) = -102.86
S298 (cal/mol*K) = -33.42
G298 (kcal/mol) = -92.90

! Template reaction: R_Recombination ! Flux pairs: C5HF8(971), C5HF9(957); F(37), C5HF9(957); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+C5HF8(971)=C5HF9(957) 1.000000e+12 0.000 1.109

1800.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+6.0	+6.0	+6.0

H298 (kcal/mol) = -116.54
S298 (cal/mol*K) = -37.97
G298 (kcal/mol) = -105.22

! Template reaction: R_Recombination ! Flux pairs: C5HF8(972), C5HF9(957); F(37), C5HF9(957); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C ! Ea raised from -0.2 to 0.0 kJ/mol. F(37)+C5HF8(972)=C5HF9(957) 1.000000e+12 0.000 0.000

1801.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.3	+6.3	+6.3	+6.3

H298 (kcal/mol) = -116.92
S298 (cal/mol*K) = -38.50
G298 (kcal/mol) = -105.45

! Template reaction: R_Recombination ! Flux pairs: C5HF8(973), C5HF9(957); F(37), C5HF9(957); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C ! Multiplied by reaction path degeneracy 2.0 ! Ea raised from -0.3 to 0.0 kJ/mol. F(37)+C5HF8(973)=C5HF9(957) 2.000000e+12 0.000 0.000

1802.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+6.0	+6.0	+6.0

H298 (kcal/mol) = -124.56
S298 (cal/mol*K) = -35.72
G298 (kcal/mol) = -113.92

! Template reaction: R_Recombination ! Flux pairs: C5HF8(974), C5HF9(957); F(37), C5HF9(957); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+C5HF8(974)=C5HF9(957) 1.000000e+12 0.000 0.000

1803.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+3.9	+4.7	+5.3

H298 (kcal/mol) = -88.89
S298 (cal/mol*K) = -46.99
G298 (kcal/mol) = -74.88

! Template reaction: R_Recombination ! Flux pairs: CHF2(82), C5HF9(957); C4F7(951), C5HF9(957); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Multiplied by reaction path degeneracy 2.0 ! Ea raised from -7.8 to 0.0 kJ/mol. CHF2(82)+C4F7(951)=C5HF9(957) 5.262620e-05 4.712 0.000

1804.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -107.18
S298 (cal/mol*K) = -50.16
G298 (kcal/mol) = -92.23

! Template reaction: R_Recombination ! Flux pairs: C2HF4(69), C5HF9(957); C3F5(603), C5HF9(957); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -28.6 to 0.0 kJ/mol. C2HF4(69)+C3F5(603)=C5HF9(957) 2.631310e-05 4.712 0.000

1806.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -108.15
S298 (cal/mol*K) = -47.20
G298 (kcal/mol) = -94.09

! Template reaction: R_Recombination ! Flux pairs: C4HF6(613), C5HF9(957); CF3(45), C5HF9(957); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -29.7 to 0.0 kJ/mol. CF3(45)+C4HF6(613)=C5HF9(957) 2.631310e-05 4.712 0.000

1807.

⇔

Singlet_Carbene_Intra_Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+0.2	+6.6	+8.8	+9.9

Arrhenius(A=(1.91033e+10,'s^-1'), n=0.827, Ea=(117.519,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CCY',), comment="""Estimated from node CCY""")

H298 (kcal/mol) = -57.97
S298 (cal/mol*K) = -4.07
G298 (kcal/mol) = -56.76

! Template reaction: Singlet_Carbene_Intra_Disproportionation ! Flux pairs: C5HF9(975), C5HF9(957); ! Estimated from node CCY C5HF9(975)=C5HF9(957) 1.910330e+10 0.827 28.088

1808.

⇔

1,3_sigmatropic_rearrangement

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-16.6	-1.3	+3.8	+6.4

Arrhenius(A=(7.45932e+11,'s^-1'), n=0.63878, Ea=(288.746,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='F_Ext-2R!H-R',), comment="""Estimated from node F_Ext-2R!H-R Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -9.72
S298 (cal/mol*K) = 0.32
G298 (kcal/mol) = -9.82

! Template reaction: 1,3_sigmatropic_rearrangement ! Flux pairs: C5HF9(957), C5HF9(976); ! Estimated from node F_Ext-2R!H-R ! Multiplied by reaction path degeneracy 2.0 C5HF9(957)=C5HF9(976) 7.459320e+11 0.639 69.012

1809.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.7	+3.7	+4.3	+4.6

Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(4.90106,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -133.16
S298 (cal/mol*K) = -34.71
G298 (kcal/mol) = -122.82

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C5HF7(977), C5HF9(957); F2(78), C5HF9(957); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+C5HF7(977)=C5HF9(957) 1.186544e+02 2.636 1.171

1810.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-14.9	-5.0	-1.6	+0.1

Arrhenius(A=(4.14111,'m^3/(mol*s)'), n=1.29695, Ea=(182.497,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R',), comment="""Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R""")

H298 (kcal/mol) = -23.86
S298 (cal/mol*K) = -32.23
G298 (kcal/mol) = -14.26

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: C5F8(945), C5HF9(957); HF(38), C5HF9(957); ! Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R HF(38)+C5F8(945)=C5HF9(957) 4.141110e+06 1.297 43.618

1811.

⇔

halocarbene_recombination_double

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+4.7	+5.2	+5.4	+5.6

H298 (kcal/mol) = -133.10
S298 (cal/mol*K) = -63.32
G298 (kcal/mol) = -114.23

! Template reaction: halocarbene_recombination_double ! Flux pairs: C4HF7(615), C5HF9(957); CF2(43), C5HF9(957); ! From training reaction 6 used for CF2 ! Exact match found for rate rule [CF2] ! Euclidian distance = 0 ! family: halocarbene_recombination_double CF2(43)+C4HF7(615)=C5HF9(957) 3.665329e+06 1.530 0.000

1812.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.6	+7.0	+7.1	+7.2

Arrhenius(A=(2.2e+07,'m^3/(mol*s)'), n=4.7343e-08, Ea=(7.22711,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN-R_Ext-2R!H-R',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN-R_Ext-2R!H-R""")

H298 (kcal/mol) = -77.66
S298 (cal/mol*K) = -4.84
G298 (kcal/mol) = -76.21

! Template reaction: Disproportionation ! Flux pairs: OH(6), H2O(2); S(978), C5HF9(957); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN- ! R_Ext-2R!H-R OH(6)+S(978)=H2O(2)+C5HF9(957) 2.200000e+13 0.000 1.727

1813.

⇔

Disproportionation

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.4	+6.9	+7.0	+7.1

Arrhenius(A=(2.2e+07,'m^3/(mol*s)'), n=4.7343e-08, Ea=(8.62022,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN-R_Ext-2R!H-R',), comment="""Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN-R_Ext-2R!H-R""")

H298 (kcal/mol) = -74.57
S298 (cal/mol*K) = -5.95
G298 (kcal/mol) = -72.79

! Template reaction: Disproportionation ! Flux pairs: S(979), C5HF9(957); OH(6), H2O(2); ! Estimated from node Root_N-4R->C_N-4BrClFHNOS->N_N-1R!H->O_N-4BrClFHO->Cl_4BrFHO-u1_N-4BrFHO->F_Ext-2R!H-R_Sp-2R!H-1CN_4BrHO->O_Ext-1CN-R_Ext-1CN- ! R_Ext-2R!H-R OH(6)+S(979)=H2O(2)+C5HF9(957) 2.200000e+13 0.000 2.060

1814.

⇔

1,3_Insertion_ROR

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-19.9	-6.9	-2.4	+0.0

H298 (kcal/mol) = -28.22
S298 (cal/mol*K) = -34.62
G298 (kcal/mol) = -17.90

! Template reaction: 1,3_Insertion_ROR ! Flux pairs: H2O(2), S(980); C5HF9(957), S(980); ! Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/disub;H_OH] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,3_Insertion_ROR H2O(2)+C5HF9(957)=S(980) 5.720901e+02 2.818 55.400

1815.

⇔

1,3_Insertion_ROR

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-19.9	-6.9	-2.4	+0.0

H298 (kcal/mol) = -18.23
S298 (cal/mol*K) = -35.58
G298 (kcal/mol) = -7.62

! Template reaction: 1,3_Insertion_ROR ! Flux pairs: H2O(2), S(981); C5HF9(957), S(981); ! Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/disub;H_OH] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,3_Insertion_ROR H2O(2)+C5HF9(957)=S(981) 5.720901e+02 2.818 55.400

1816.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-32.8	-13.5	-6.8	-3.3

H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(293); S(982), S(293); ! Estimated from node CC_N-2Br1sCl1sF1sHI1s->H ! Multiplied by reaction path degeneracy 4.0 CF2(43)+S(982)=S(293) 8.911640e-01 3.599 83.460 DUPLICATE

1817.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-5.4	+2.1	+3.6	+3.8

H298 (kcal/mol) = -61.02
S298 (cal/mol*K) = -39.10
G298 (kcal/mol) = -49.37

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(302), S(293); C2F6(53), S(293); ! Estimated from node Root ! Multiplied by reaction path degeneracy 6.0 C2F6(53)+S(302)=S(293) 2.102814e+60 -13.541 52.918

1819.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-4.8	+2.2	+3.6	+3.7

H298 (kcal/mol) = -65.73
S298 (cal/mol*K) = -39.60
G298 (kcal/mol) = -53.93

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C4F8(127), S(293); S(303), S(293); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 S(303)+C4F8(127)=S(293) 1.051407e+60 -13.541 51.047

1820.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-4.7	+2.5	+3.8	+4.0

Arrhenius(A=(2.10281e+54,'m^3/(mol*s)'), n=-13.541, Ea=(214.967,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 6.0""")

H298 (kcal/mol) = -64.89
S298 (cal/mol*K) = -39.56
G298 (kcal/mol) = -53.10

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(304), S(293); C3F8(126), S(293); ! Estimated from node Root ! Multiplied by reaction path degeneracy 6.0 C3F8(126)+S(304)=S(293) 2.102814e+60 -13.541 51.378

1821.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-4.3	+2.4	+3.6	+3.7

H298 (kcal/mol) = -69.86
S298 (cal/mol*K) = -42.29
G298 (kcal/mol) = -57.26

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C5F10(129), S(293); S(306), S(293); ! Estimated from node Root ! Multiplied by reaction path degeneracy 2.0 S(306)+C5F10(129)=S(293) 7.009380e+59 -13.541 49.434

1822.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-4.1	+2.7	+4.0	+4.1

Arrhenius(A=(2.10281e+54,'m^3/(mol*s)'), n=-13.541, Ea=(209.634,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.513119107657762, var=99.27123869380007, Tref=1000.0, N=63, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 6.0""")

H298 (kcal/mol) = -68.14
S298 (cal/mol*K) = -36.66
G298 (kcal/mol) = -57.21

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(307), S(293); C4F10(132), S(293); ! Estimated from node Root ! Multiplied by reaction path degeneracy 6.0 S(307)+C4F10(132)=S(293) 2.102814e+60 -13.541 50.104

1823.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-5.4	+2.0	+3.5	+3.7

H298 (kcal/mol) = -61.76
S298 (cal/mol*K) = -39.37
G298 (kcal/mol) = -50.03

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: S(305), S(293); CF4(44), S(293); ! Estimated from node Root ! Multiplied by reaction path degeneracy 4.0 CF4(44)+S(305)=S(293) 1.401876e+60 -13.541 52.624

1824.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-3.8	+2.8	+3.9	+4.0

H298 (kcal/mol) = -71.88
S298 (cal/mol*K) = -39.79
G298 (kcal/mol) = -60.02

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: C2F4(142), S(293); S(631), S(293); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 C2F4(142)+S(631)=S(293) 1.051407e+60 -13.541 48.658

1825.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-11.3	-3.5	-0.6	+0.9

H298 (kcal/mol) = -85.29
S298 (cal/mol*K) = -40.48
G298 (kcal/mol) = -73.23

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CHF(40), S(293); S(983), S(293); ! Estimated from node CO_2Br1sCl1sF1sHI1s->F1s_N-3Br1sCCl1sF1sHI1s->F1s CHF(40)+S(983)=S(293) 2.125530e-01 3.341 31.320

1826.

⇔

1,2_Insertion_carbene

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-24.9	-9.6	-4.3	-1.5

H298 (kcal/mol) = -51.33
S298 (cal/mol*K) = -40.08
G298 (kcal/mol) = -39.39

! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CF2(43), S(293); S(982), S(293); ! Estimated from node CY_N-2Br1sCl1sF1sHI1s->H_Ext-4Cs-R ! Multiplied by reaction path degeneracy 3.0 CF2(43)+S(982)=S(293) 4.007460e+00 3.355 65.367 DUPLICATE

1827.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.7	+5.8	+5.9	+5.9

H298 (kcal/mol) = -106.96
S298 (cal/mol*K) = -38.21
G298 (kcal/mol) = -95.57

! Template reaction: R_Recombination ! Flux pairs: S(683), S(293); F(37), S(293); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(683)=S(293) 1.000000e+12 0.000 0.715

1828.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.3	+5.7	+5.8	+5.8

H298 (kcal/mol) = -98.33
S298 (cal/mol*K) = -38.48
G298 (kcal/mol) = -86.86

! Template reaction: R_Recombination ! Flux pairs: S(681), S(293); F(37), S(293); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(681)=S(293) 1.000000e+12 0.000 1.595

1829.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.6	+5.8	+5.9	+5.9

H298 (kcal/mol) = -103.70
S298 (cal/mol*K) = -37.90
G298 (kcal/mol) = -92.40

! Template reaction: R_Recombination ! Flux pairs: S(680), S(293); F(37), S(293); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(680)=S(293) 1.000000e+12 0.000 1.025

1830.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+5.8	+5.9	+5.9	+6.0

H298 (kcal/mol) = -110.27
S298 (cal/mol*K) = -38.27
G298 (kcal/mol) = -98.87

! Template reaction: R_Recombination ! Flux pairs: S(682), S(293); F(37), S(293); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(682)=S(293) 1.000000e+12 0.000 0.428

1831.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+9.0	+8.9	+8.8	+8.8

H298 (kcal/mol) = -109.88
S298 (cal/mol*K) = -38.26
G298 (kcal/mol) = -98.48

! Template reaction: R_Recombination ! Flux pairs: S(684), S(293); F(37), S(293); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_N-3R!H->F_N-3BrCClINOPSSi->Cl_Ext-1C-R_Ext-3BrCO-R_Ext-5R!H-R F(37)+S(684)=S(293) 1.528870e+16 -0.421 0.000

1832.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+6.0	+6.0	+6.0	+6.0

H298 (kcal/mol) = -123.24
S298 (cal/mol*K) = -38.50
G298 (kcal/mol) = -111.77

! Template reaction: R_Recombination ! Flux pairs: S(637), S(293); F(37), S(293); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_N-2CF->C F(37)+S(637)=S(293) 1.000000e+12 0.000 0.000

1833.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.9	+7.9	+7.9	+7.9

H298 (kcal/mol) = -103.01
S298 (cal/mol*K) = -39.68
G298 (kcal/mol) = -91.18

! Template reaction: R_Recombination ! Flux pairs: OH(6), S(293); S(984), S(293); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_1BrCFOS->O_2R->C_Ext-2C-R OH(6)+S(984)=S(293) 7.700000e+13 0.000 0.000

1834.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.3	+7.4	+7.5	+7.5

H298 (kcal/mol) = -106.04
S298 (cal/mol*K) = -27.93
G298 (kcal/mol) = -97.71

! Template reaction: R_Recombination ! Flux pairs: H(3), S(293); S(985), S(293); ! Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO-inRing_2BrCClFHNO->O_Ext-2O-R_N-3R!H->Cl_3BrCFINOPSSi->C H(3)+S(985)=S(293) 2.210370e+12 0.350 0.000

1835.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+1.8	+3.4	+4.3	+4.9

Arrhenius(A=(2.63131e-11,'m^3/(mol*s)'), n=4.71246, Ea=(3.67879,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R',), comment="""Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS-inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R""")

H298 (kcal/mol) = -79.86
S298 (cal/mol*K) = -45.67
G298 (kcal/mol) = -66.25

! Template reaction: R_Recombination ! Flux pairs: S(323), S(293); C3F7(147), S(293); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R C3F7(147)+S(323)=S(293) 2.631310e-05 4.712 0.879

1837.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -82.81
S298 (cal/mol*K) = -45.70
G298 (kcal/mol) = -69.20

! Template reaction: R_Recombination ! Flux pairs: S(325), S(293); C4F9(145), S(293); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -0.2 to 0.0 kJ/mol. S(325)+C4F9(145)=S(293) 2.631310e-05 4.712 0.000

1838.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -92.49
S298 (cal/mol*K) = -45.69
G298 (kcal/mol) = -78.88

! Template reaction: R_Recombination ! Flux pairs: CH2FO(326), S(293); C5F11(149), S(293); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -12.1 to 0.0 kJ/mol. CH2FO(326)+C5F11(149)=S(293) 2.631310e-05 4.712 0.000

1839.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.1	+3.6	+4.4	+5.0

H298 (kcal/mol) = -89.16
S298 (cal/mol*K) = -46.39
G298 (kcal/mol) = -75.34

! Template reaction: R_Recombination ! Flux pairs: S(314), S(293); CF3(45), S(293); ! Estimated from node Root_N-1R->H_N-1BrCClFINOPSSi->N_N-1BrCClFOS->Cl_N-1BrCFOS->O_N-1BrCFS- ! inRing_1BrCFS->C_N-2R->S_N-2BrCF->Br_Ext-1C-R_3R!H->F_Ext-2CF-R_Ext-4R!H-R ! Ea raised from -8.1 to 0.0 kJ/mol. CF3(45)+S(314)=S(293) 2.631310e-05 4.712 0.000

1840.

⇔

R_Recombination

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+7.0	+7.0	+7.0	+7.0

H298 (kcal/mol) = -98.70
S298 (cal/mol*K) = -32.35
G298 (kcal/mol) = -89.05

! Template reaction: R_Recombination ! Flux pairs: S(986), S(293); H(3), S(293); ! Estimated from node Root_1R->H_N-2R->S_N-2BrCClFHNO- ! inRing_N-2BrCClFHNO->O_N-2CHN->N_2CH->C_Ext-2C-R_3R!H->F_Ext-2C-R_4R!H->C_Ext-4C-R_N-5R!H->Cl_N-5BrCFINOPSSi->Br_5CF->C ! Ea raised from -0.2 to 0.0 kJ/mol. H(3)+S(986)=S(293) 1.000000e+13 0.000 0.000

1841.

⇔

1,2_XY_interchange

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-17.9	-2.3	+2.9	+5.5

H298 (kcal/mol) = -7.08
S298 (cal/mol*K) = -0.80
G298 (kcal/mol) = -6.84

! Template reaction: 1,2_XY_interchange ! Flux pairs: S(293), S(572); ! Exact match found for rate rule [OF] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,2_XY_interchange S(293)=S(572) 2.000000e+13 0.000 71.463

1842.

⇔

1,3_Insertion_ROR

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-20.2	-7.2	-2.7	-0.3

H298 (kcal/mol) = -107.98
S298 (cal/mol*K) = -39.85
G298 (kcal/mol) = -96.10

! Template reaction: 1,3_Insertion_ROR ! Flux pairs: S(987), S(293); OF(330), S(293); ! Estimated using template [Cd_Cd;H_OH] for rate rule [Cd/disub_Cd/monosub;H_OH] ! Euclidian distance = 1.0 ! family: 1,3_Insertion_ROR OF(330)+S(987)=S(293) 2.860451e+02 2.818 55.400

1843.

⇔

1,3_Insertion_ROR

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-34.4	-16.0	-9.6	-6.2

H298 (kcal/mol) = -28.52
S298 (cal/mol*K) = -39.45
G298 (kcal/mol) = -16.76

! Template reaction: 1,3_Insertion_ROR ! Flux pairs: CHFCF2(55), S(293); S(988), S(293); ! Estimated using template [Cd_Cd;R_OH] for rate rule [Cd/disub_Cd/monosub;R_OH] ! Euclidian distance = 1.0 ! family: 1,3_Insertion_ROR CHFCF2(55)+S(988)=S(293) 1.790000e-05 3.970 78.700

1844.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-11.3	-3.1	-0.2	+1.3

H298 (kcal/mol) = -11.82
S298 (cal/mol*K) = -35.13
G298 (kcal/mol) = -1.35

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(989), S(293); HF(38), S(293); ! Estimated from node HF_N-3COCdCddCtO2d->Ct_N-3CdO2d->Cd_N-4COCdCddCtO2d->Cdd HF(38)+S(989)=S(293) 1.091560e+05 1.865 35.280

1845.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+3.6	+4.2	+4.6

Arrhenius(A=(0.000118654,'m^3/(mol*s)'), n=2.63647, Ea=(7.3348,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='YY',), comment="""Estimated from node YY Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = -124.26
S298 (cal/mol*K) = -38.58
G298 (kcal/mol) = -112.76

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(990), S(293); F2(78), S(293); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(990)=S(293) 1.186544e+02 2.636 1.753

1846.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+3.6	+4.2	+4.6

H298 (kcal/mol) = -123.24
S298 (cal/mol*K) = -38.54
G298 (kcal/mol) = -111.76

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(991), S(293); F2(78), S(293); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(991)=S(293) 1.186544e+02 2.636 1.829

1847.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.5	+3.6	+4.2	+4.6

H298 (kcal/mol) = -125.46
S298 (cal/mol*K) = -38.03
G298 (kcal/mol) = -114.13

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(992), S(293); F2(78), S(293); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(992)=S(293) 1.186544e+02 2.636 1.665

1848.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+2.4	+3.6	+4.2	+4.6

H298 (kcal/mol) = -124.99
S298 (cal/mol*K) = -34.62
G298 (kcal/mol) = -114.67

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(993), S(293); F2(78), S(293); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(993)=S(293) 1.186544e+02 2.636 1.700

1849.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	+3.2	+4.0	+4.4	+4.8

H298 (kcal/mol) = -138.23
S298 (cal/mol*K) = -39.53
G298 (kcal/mol) = -126.45

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(661), S(293); F2(78), S(293); ! Estimated from node YY ! Multiplied by reaction path degeneracy 2.0 F2(78)+S(661)=S(293) 1.186544e+02 2.636 0.000

1850.

⇔

XY_Addition_MultipleBond

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-16.6	-5.8	-2.2	-0.3

H298 (kcal/mol) = -15.66
S298 (cal/mol*K) = -33.21
G298 (kcal/mol) = -5.76

! Template reaction: XY_Addition_MultipleBond ! Flux pairs: S(994), S(293); HF(38), S(293); ! Estimated from node HF_Ext-3COCdCddCtO2d-R_Ext-4COCdCddCtO2d-R_6R!H->F_Ext-3COCdCddCtO2d-R HF(38)+S(994)=S(293) 4.141110e+06 1.297 47.286

1851.

⇔

XY_elimination_hydroxyl

T/[K]	500	1000	1500	2000
log₁₀(k/[mole,m,s])	-11.0	+1.3	+5.5	+7.6

Arrhenius(A=(1.77205e+10,'s^-1'), n=1.0283, Ea=(229.914,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.7239647048627136, var=0.5241804487032486, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s_Ext-2C-R_N-7R!H->O_Sp-7BrCClFINPSSi-2C',), comment="""Estimated from node Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s_Ext-2C-R_N-7R!H->O_Sp-7BrCClFINPSSi-2C Multiplied by reaction path degeneracy 2.0""")

H298 (kcal/mol) = 24.86
S298 (cal/mol*K) = 73.18
G298 (kcal/mol) = 3.05

! Template reaction: XY_elimination_hydroxyl ! Flux pairs: S(293), HF(38); S(293), C5F10(274); S(293), CHFO(47); ! Estimated from node Root_1R!H->C_N-5Br1sCl1sF1sH->H_5Br1sCl1sF1s->F1s_Ext-2C-R_N-7R!H->O_Sp-7BrCClFINPSSi-2C ! Multiplied by reaction path degeneracy 2.0 S(293)=HF(38)+CHFO(47)+C5F10(274) 1.772046e+10 1.028 54.951